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