GENERAL INFO

Title: 6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1747
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 11 N 1 O 2
Calculation type: Single point Minimum
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: -935.855917266 Eh
Zero-point correction 0.250348 Eh
Thermal correction to Energy 0.266244 Eh
Thermal correction to Enthalpy 0.267189 Eh
Thermal correction to Gibbs Free Energy 0.205310 Eh
Sum of electronic and zero-point Energies -935.605569 Eh
Sum of electronic and thermal Energies -935.589673 Eh
Sum of electronic and thermal Enthalpies -935.588729 Eh
Sum of electronic and thermal Free Energies -935.650607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6347 -1.8729 -4.2292 6.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4917 -63.1155 -182.1734 10.0227 -147.9676 53.8180

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