GENERAL INFO

Title: reactant_TS_C2PWB
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1733
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 15 N 1 O 5
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: -1163.89927879 Eh
Zero-point correction 0.304504 Eh
Thermal correction to Energy 0.327686 Eh
Thermal correction to Enthalpy 0.328630 Eh
Thermal correction to Gibbs Free Energy 0.249572 Eh
Sum of electronic and zero-point Energies -1163.594775 Eh
Sum of electronic and thermal Energies -1163.571593 Eh
Sum of electronic and thermal Enthalpies -1163.570649 Eh
Sum of electronic and thermal Free Energies -1163.649706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5640 -6.0634 -2.2643 8.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1623 45.3951 -179.6146 -101.7352 -93.8966 3.7210

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