GENERAL INFO

Title: TS_C2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1752
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: -1087.40457411 Eh
Zero-point correction 0.280164 Eh
Thermal correction to Energy 0.298066 Eh
Thermal correction to Enthalpy 0.299010 Eh
Thermal correction to Gibbs Free Energy 0.234219 Eh
Sum of electronic and zero-point Energies -1087.124410 Eh
Sum of electronic and thermal Energies -1087.106508 Eh
Sum of electronic and thermal Enthalpies -1087.105564 Eh
Sum of electronic and thermal Free Energies -1087.170355 Eh

Spin

S^2

S**2 before annihilation = 0.4661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6598 8.1323 -2.3652 8.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2984 -392.2210 -177.1042 314.7679 -90.8516 88.0229

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