GENERAL INFO

Title: TS_C4P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1742
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: -1087.37844519 Eh
Zero-point correction 0.275132 Eh
Thermal correction to Energy 0.294149 Eh
Thermal correction to Enthalpy 0.295094 Eh
Thermal correction to Gibbs Free Energy 0.226747 Eh
Sum of electronic and zero-point Energies -1087.103314 Eh
Sum of electronic and thermal Energies -1087.084296 Eh
Sum of electronic and thermal Enthalpies -1087.083352 Eh
Sum of electronic and thermal Free Energies -1087.151698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9474 -1.8412 -4.7784 6.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0869 -74.0184 -196.2720 3.8281 -161.1059 62.2336

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