GENERAL INFO

Title: S1_5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1773
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 2
Calculation type: Single point Structure
Method(s): RwB97XD TD-FC - 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: -937.105189592 Eh
Zero-point correction 0.272472 Eh
Thermal correction to Energy 0.288707 Eh
Thermal correction to Enthalpy 0.289652 Eh
Thermal correction to Gibbs Free Energy 0.228290 Eh
Sum of electronic and zero-point Energies -936.731536 Eh
Sum of electronic and thermal Energies -936.715301 Eh
Sum of electronic and thermal Enthalpies -936.714356 Eh
Sum of electronic and thermal Free Energies -936.775718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4022 7.0750 2.0031 7.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8986 -356.3340 -111.5027 255.9627 57.3022 2.2088

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