GENERAL INFO

Title: TS_C2PW
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1734
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: -1163.85455319 Eh
Zero-point correction 0.300359 Eh
Thermal correction to Energy 0.320421 Eh
Thermal correction to Enthalpy 0.321365 Eh
Thermal correction to Gibbs Free Energy 0.251953 Eh
Sum of electronic and zero-point Energies -1163.554194 Eh
Sum of electronic and thermal Energies -1163.534132 Eh
Sum of electronic and thermal Enthalpies -1163.533188 Eh
Sum of electronic and thermal Free Energies -1163.602600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6016 -5.2693 -2.5542 6.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0176 20.8030 -168.9409 -118.9688 -81.3066 21.7863

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