GENERAL INFO

Title: /base-reactants/base-reactants-naphboh2/base-reactants-naphboh2-opt base-reactants-naphboh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H9BO2
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: -560.842067930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 -0.5559 -2.6673 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3781 -73.4351 -59.2874 3.1890 -5.2246 5.6553

JOB |

Energies

Energy Value Units
SCF Done: -560.842067930 Eh
Zero-point correction 0.167681 Eh
Thermal correction to Energy 0.178385 Eh
Thermal correction to Enthalpy 0.179329 Eh
Thermal correction to Gibbs Free Energy 0.131016 Eh
Sum of electronic and zero-point Energies -560.674387 Eh
Sum of electronic and thermal Energies -560.663683 Eh
Sum of electronic and thermal Enthalpies -560.662739 Eh
Sum of electronic and thermal Free Energies -560.711052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 -0.5559 -2.6674 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3782 -73.4351 -59.2875 3.1889 -5.2246 5.6552

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