GENERAL INFO

Title: TS_OO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1739
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: -1087.41858017 Eh
Zero-point correction 0.278483 Eh
Thermal correction to Energy 0.296794 Eh
Thermal correction to Enthalpy 0.297738 Eh
Thermal correction to Gibbs Free Energy 0.231467 Eh
Sum of electronic and zero-point Energies -1087.140097 Eh
Sum of electronic and thermal Energies -1087.121787 Eh
Sum of electronic and thermal Enthalpies -1087.120842 Eh
Sum of electronic and thermal Free Energies -1087.187113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2059 -3.8411 -0.0725 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9330 -1.2039 -140.7221 -119.0395 5.3950 -10.5783

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