Available data genres

freq

list of floats; available from freq job

harmonic vibrational frequencies (cm^-1)

mass

list of floats; available from freq job

reduced masses (AMU)

frc

list of floats; available from freq job

force constants (mDyne/A)

iri

list of floats; available from freq job

IR intensities (KM/mole)

dip

list of floats; available from freq=VCD job

dipole strengths (10**-40 esu**2-cm**2)

rot

list of floats; available from freq=VCD job

rotational strengths (10**-44 esu**2-cm**2)

emang

list of floats; available from freq=VCD job

E-M angle = Angle between electric and magnetic dipole transition moments (deg)

depolarp

list of floats; available from freq=Raman job

depolarization ratios for plane incident light

depolaru

list of floats; available from freq=Raman job

depolarization ratios for unpolarized incident light

ramanactiv

list of floats; available from freq=Raman job

Raman scattering activities (A**4/AMU)

ramact

list of floats; available from freq=ROA job

Raman scattering activities (A**4/AMU)

depp

list of floats; available from freq=ROA job

depolarization ratios for plane incident light

depu

list of floats; available from freq=ROA job

depolarization ratios for unpolarized incident light

alpha2

list of floats; available from freq=ROA job

Raman invariants Alpha2 = alpha**2 (A**4/AMU)

beta2

list of floats; available from freq=ROA job

Raman invariants Beta2 = beta(alpha)**2 (A**4/AMU)

alphag

list of floats; available from freq=ROA job

ROA invariants AlphaG = alphaG’(10**4 A**5/AMU)

gamma2

list of floats; available from freq=ROA job

ROA invariants Gamma2 = beta(G’)**2 (10**4 A**5/AMU)

delta2

list of floats; available from freq=ROA job

ROA invariants Delta2 = beta(A)**2, (10**4 A**5/AMU)

raman1

list of floats; available from freq=ROA job

Far-From-Resonance Raman intensities =ICPu/SCPu(180) (K)

roa1

list of floats; available from freq=ROA job

ROA intensities =ICPu/SCPu(180) (10**4 K)

cid1

list of floats; available from freq=ROA job

CID=(ROA/Raman)*10**4 =ICPu/SCPu(180)

raman2

list of floats; available from freq=ROA job

Far-From-Resonance Raman intensities =ICPd/SCPd(90) (K)

roa2

list of floats; available from freq=ROA job

ROA intensities =ICPd/SCPd(90) (10**4 K)

cid2

list of floats; available from freq=ROA job

CID=(ROA/Raman)*10**4 =ICPd/SCPd(90)

raman3

list of floats; available from freq=ROA job

Far-From-Resonance Raman intensities =DCPI(180) (K)

roa3

list of floats; available from freq=ROA job

ROA intensities =DCPI(180) (10**4 K)

cid3

list of floats; available from freq=ROA job

CID=(ROA/Raman)*10**4 =DCPI(180)

rc180

list of floats; available from freq=ROA job

RC180 = degree of circularity

wavelen

list of floats; available from td job

excitation energies (nm)

ex_en

list of floats; available from td job

excitation energies (eV)

eemang

list of floats; available from td job

E-M angle = Angle between electric and magnetic dipole transition moments (deg)

vdip

list of floats; available from td job

dipole strengths (velocity)

ldip

list of floats; available from td job

dipole strengths (length)

vrot

list of floats; available from td job

rotatory strengths (velocity) in cgs (10**-40 erg-esu-cm/Gauss)

lrot

list of floats; available from td job

rotatory strengths (length) in cgs (10**-40 erg-esu-cm/Gauss)

vosc

list of floats; available from td job

oscillator strengths

losc

list of floats; available from td job

oscillator strengths

transitions

list of lists of lists of (int, int, float); available from td job

transitions (first to second) and their coefficients (third)

scf

float; always available

SCF energy

zpe

float; available from freq job

Sum of electronic and zero-point Energies (Hartree/Particle)

ten

float; available from freq job

Sum of electronic and thermal Energies (Hartree/Particle)

ent

float; available from freq job

Sum of electronic and thermal Enthalpies (Hartree/Particle)

gib

float; available from freq job

Sum of electronic and thermal Free Energies (Hartree/Particle)

zpecorr

float; available from freq job

Zero-point correction (Hartree/Particle)

tencorr

float; available from freq job

Thermal correction to Energy (Hartree/Particle)

entcorr

float; available from freq job

Thermal correction to Enthalpy (Hartree/Particle)

gibcorr

float; available from freq job

Thermal correction to Gibbs Free Energy (Hartree/Particle)

command

str; always available

command used for calculations

normal_termination

bool; always available

true if Gaussian job seem to exit normally, false otherwise

optimization_completed

bool; available from opt job

true if structure optimization was performed successfully

version

str; always available

version of Gaussian software used

charge

int; always available

molecule’s charge

multiplicity

int; always available

molecule’s spin multiplicity

input_atoms

list of str; always available

input atoms as a list of atoms’ symbols

input_geom

list of lists of floats; always available

input geometry as X, Y, Z coordinates of atoms

stoichiometry

str; always available

molecule’s stoichiometry

last_read_atoms

list of ints; always available

molecule’s atoms as atomic numbers

last_read_geom

list of lists of floats; always available

molecule’s geometry (last one found in file) as X, Y, Z coordinates of atoms

optimized_atoms

list of ints; available from successful opt job

molecule’s atoms read from optimized geometry as atomic numbers

optimized_geom

list of lists of floats; available from successful opt job

optimized geometry as X, Y, Z coordinates of atoms