GENERAL INFO

Title: TS_C4B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
Calculation type: Single point Structure
Method(s): UwB97XD - 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: -1087.39552987 Eh
Zero-point correction 0.279651 Eh
Thermal correction to Energy 0.297603 Eh
Thermal correction to Enthalpy 0.298547 Eh
Thermal correction to Gibbs Free Energy 0.233139 Eh
Sum of electronic and zero-point Energies -1087.115879 Eh
Sum of electronic and thermal Energies -1087.097927 Eh
Sum of electronic and thermal Enthalpies -1087.096983 Eh
Sum of electronic and thermal Free Energies -1087.162391 Eh

Spin

S^2

S**2 before annihilation = 0.4475

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 3.0125 -3.1814 5.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.2791 -220.7190 -179.5608 160.9392 -121.4599 78.2033

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