GENERAL INFO

Title: 5b_prime
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1751
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: -1087.41939444 Eh
Zero-point correction 0.279752 Eh
Thermal correction to Energy 0.299832 Eh
Thermal correction to Enthalpy 0.300776 Eh
Thermal correction to Gibbs Free Energy 0.227101 Eh
Sum of electronic and zero-point Energies -1087.139647 Eh
Sum of electronic and thermal Energies -1087.119567 Eh
Sum of electronic and thermal Enthalpies -1087.118623 Eh
Sum of electronic and thermal Free Energies -1087.192298 Eh

Spin

S^2

S**2 before annihilation = 1.0045

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8212 6.7902 2.3148 8.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3843 -350.1482 -117.5264 309.7034 52.1902 -4.0757

Report data Creative Commons License
This HTML file Creative Commons License