GENERAL INFO

Title: Job_freq_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331069
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.17910980 Eh
Zero-point correction 0.612909 Eh
Thermal correction to Energy 0.643606 Eh
Thermal correction to Enthalpy 0.644550 Eh
Thermal correction to Gibbs Free Energy 0.548465 Eh
Sum of electronic and zero-point Energies -1478.566200 Eh
Sum of electronic and thermal Energies -1478.535504 Eh
Sum of electronic and thermal Enthalpies -1478.534560 Eh
Sum of electronic and thermal Free Energies -1478.630645 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.0406 -22.6078 -34.1817 57.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
23.6245 -95.1075 -25.8123 97.6370 173.0463 66.7405

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