GENERAL INFO

Title: /base-reactants/base-reactants-naphh base-reactants-naphh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/198
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -385.139916343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9435 -61.6616 -53.0648 1.6691 -0.7236 3.3981

JOB |

Energies

Energy Value Units
SCF Done: -385.139916343 Eh
Zero-point correction 0.144042 Eh
Thermal correction to Energy 0.151020 Eh
Thermal correction to Enthalpy 0.151965 Eh
Thermal correction to Gibbs Free Energy 0.112715 Eh
Sum of electronic and zero-point Energies -384.995875 Eh
Sum of electronic and thermal Energies -384.988896 Eh
Sum of electronic and thermal Enthalpies -384.987952 Eh
Sum of electronic and thermal Free Energies -385.027202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9435 -61.6616 -53.0648 1.6691 -0.7236 3.3981

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