GENERAL INFO

Title: reactant_TS_C4PW
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1737
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: -1163.89874663 Eh
Zero-point correction 0.304957 Eh
Thermal correction to Energy 0.327879 Eh
Thermal correction to Enthalpy 0.328823 Eh
Thermal correction to Gibbs Free Energy 0.251444 Eh
Sum of electronic and zero-point Energies -1163.593789 Eh
Sum of electronic and thermal Energies -1163.570867 Eh
Sum of electronic and thermal Enthalpies -1163.569923 Eh
Sum of electronic and thermal Free Energies -1163.647302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5144 -0.4421 -2.2058 8.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.0719 -109.0318 -173.6258 102.6650 -106.6192 29.0666

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