GENERAL INFO

Title: /base-reactants/base-reactants-obpin/base-reactants-obpin-opt base-reactants-obpin-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2705
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C6H12BO3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -485.624267655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7687 1.4404 -2.3205 15.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5943 -71.9173 -78.3149 -3.2162 6.3153 -1.3516

JOB |

Energies

Energy Value Units
SCF Done: -485.624267655 Eh
Zero-point correction 0.176519 Eh
Thermal correction to Energy 0.187235 Eh
Thermal correction to Enthalpy 0.188179 Eh
Thermal correction to Gibbs Free Energy 0.141818 Eh
Sum of electronic and zero-point Energies -485.447749 Eh
Sum of electronic and thermal Energies -485.437033 Eh
Sum of electronic and thermal Enthalpies -485.436088 Eh
Sum of electronic and thermal Free Energies -485.482450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7687 1.4404 -2.3205 15.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5943 -71.9173 -78.3149 -3.2162 6.3153 -1.3516

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