GENERAL INFO

Title: TS_C4PWB
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1730
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 15 N 1 O 5
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: -1163.86601066 Eh
Zero-point correction 0.302681 Eh
Thermal correction to Energy 0.322165 Eh
Thermal correction to Enthalpy 0.323110 Eh
Thermal correction to Gibbs Free Energy 0.254073 Eh
Sum of electronic and zero-point Energies -1163.563330 Eh
Sum of electronic and thermal Energies -1163.543845 Eh
Sum of electronic and thermal Enthalpies -1163.542901 Eh
Sum of electronic and thermal Free Energies -1163.611937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1508 -1.8746 -1.4685 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
5.7978 -69.5309 -169.6873 -76.7263 -31.7794 20.0136

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