GENERAL INFO

Title: /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-opt base_reactants_6cnnaphboh2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C11H8BNO2
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: -652.919864492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 -1.9529 -7.5432 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4972 -84.2457 -124.7009 -1.9006 -29.5073 -7.4525

JOB |

Energies

Energy Value Units
SCF Done: -652.919864492 Eh
Zero-point correction 0.166285 Eh
Thermal correction to Energy 0.178853 Eh
Thermal correction to Enthalpy 0.179798 Eh
Thermal correction to Gibbs Free Energy 0.126883 Eh
Sum of electronic and zero-point Energies -652.753580 Eh
Sum of electronic and thermal Energies -652.741011 Eh
Sum of electronic and thermal Enthalpies -652.740067 Eh
Sum of electronic and thermal Free Energies -652.792982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 -1.9529 -7.5432 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4972 -84.2457 -124.7008 -1.9006 -29.5073 -7.4525

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