GENERAL INFO

Title: Job_freq_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331068
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 3

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: -1479.17906294 Eh
Zero-point correction 0.613414 Eh
Thermal correction to Energy 0.644241 Eh
Thermal correction to Enthalpy 0.645185 Eh
Thermal correction to Gibbs Free Energy 0.547223 Eh
Sum of electronic and zero-point Energies -1478.565649 Eh
Sum of electronic and thermal Energies -1478.534822 Eh
Sum of electronic and thermal Enthalpies -1478.533878 Eh
Sum of electronic and thermal Free Energies -1478.631840 Eh

Spin

S^2

S**2 before annihilation = 2.0219

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.1005 -22.5805 -34.2667 57.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
23.8205 -95.2897 -25.5917 97.7980 173.2594 66.9981

Report data Creative Commons License
This HTML file Creative Commons License