GENERAL INFO

Title: P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1738
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
Calculation type: Single point TS
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: -1087.59078926 Eh
Zero-point correction 0.278688 Eh
Thermal correction to Energy 0.299922 Eh
Thermal correction to Enthalpy 0.300866 Eh
Thermal correction to Gibbs Free Energy 0.224628 Eh
Sum of electronic and zero-point Energies -1087.312101 Eh
Sum of electronic and thermal Energies -1087.290867 Eh
Sum of electronic and thermal Enthalpies -1087.289923 Eh
Sum of electronic and thermal Free Energies -1087.366161 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 -7.0477 0.6185 7.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3021 89.4132 -121.6476 -180.3592 18.2902 -52.6039

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