GENERAL INFO

Title: INT_OO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1740
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): RwB97XD - 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: -1087.44742393 Eh
Zero-point correction 0.282420 Eh
Thermal correction to Energy 0.300368 Eh
Thermal correction to Enthalpy 0.301312 Eh
Thermal correction to Gibbs Free Energy 0.235928 Eh
Sum of electronic and zero-point Energies -1087.165004 Eh
Sum of electronic and thermal Energies -1087.147056 Eh
Sum of electronic and thermal Enthalpies -1087.146111 Eh
Sum of electronic and thermal Free Energies -1087.211496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 -2.8041 -1.2482 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9327 -35.5611 -155.2549 -88.8523 -25.6036 15.3920

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