GENERAL INFO

Title: T1_5a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1768
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 2
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 3

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: -937.054715345 Eh
Zero-point correction 0.272932 Eh
Thermal correction to Energy 0.289288 Eh
Thermal correction to Enthalpy 0.290232 Eh
Thermal correction to Gibbs Free Energy 0.227548 Eh
Sum of electronic and zero-point Energies -936.781784 Eh
Sum of electronic and thermal Energies -936.765428 Eh
Sum of electronic and thermal Enthalpies -936.764484 Eh
Sum of electronic and thermal Free Energies -936.827167 Eh

Spin

S^2

S**2 before annihilation = 2.0486

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2932 3.9293 1.3105 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7348 -242.6324 -118.5463 151.3962 36.9931 0.0910

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