GENERAL INFO

Title: T1_5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1770
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: -937.037185204 Eh
Zero-point correction 0.272454 Eh
Thermal correction to Energy 0.288739 Eh
Thermal correction to Enthalpy 0.289683 Eh
Thermal correction to Gibbs Free Energy 0.227113 Eh
Sum of electronic and zero-point Energies -936.764731 Eh
Sum of electronic and thermal Energies -936.748446 Eh
Sum of electronic and thermal Enthalpies -936.747502 Eh
Sum of electronic and thermal Free Energies -936.810072 Eh

Spin

S^2

S**2 before annihilation = 2.0317

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0977 6.0607 1.4508 6.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4767 -324.0085 -117.4680 174.6159 51.8030 7.0808

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