GENERAL INFO

Title: INT_C4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1753
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1087.41615259 Eh
Zero-point correction 0.281364 Eh
Thermal correction to Energy 0.299855 Eh
Thermal correction to Enthalpy 0.300800 Eh
Thermal correction to Gibbs Free Energy 0.233881 Eh
Sum of electronic and zero-point Energies -1087.134789 Eh
Sum of electronic and thermal Energies -1087.116297 Eh
Sum of electronic and thermal Enthalpies -1087.115353 Eh
Sum of electronic and thermal Free Energies -1087.182272 Eh

Spin

S^2

S**2 before annihilation = 1.0136

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1495 7.0201 -0.9656 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.8387 -358.0414 -158.8960 286.3270 -46.5267 57.9915

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