GENERAL INFO

Title: /0_sm 2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500870
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C16H12NO
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -745.969303769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8835 -5.8941 0.3432 7.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8180 -97.3221 -79.8926 -14.0742 12.4402 0.4613

JOB |

Energies

Energy Value Units
SCF Done: -745.969303769 Eh
Zero-point correction 0.241739 Eh
Thermal correction to Energy 0.255282 Eh
Thermal correction to Enthalpy 0.256226 Eh
Thermal correction to Gibbs Free Energy 0.200382 Eh
Sum of electronic and zero-point Energies -745.727564 Eh
Sum of electronic and thermal Energies -745.714022 Eh
Sum of electronic and thermal Enthalpies -745.713078 Eh
Sum of electronic and thermal Free Energies -745.768922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8835 -5.8941 0.3432 7.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8180 -97.3221 -79.8926 -14.0742 12.4402 0.4613

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