GENERAL INFO

Title: /base-reactants/base-reactants-bpinoh base-reactants-bpinoh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/220
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C6H13BO3
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: -486.212172355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 1.3814 -0.4334 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6217 -61.6280 -60.4209 5.0780 -1.6063 1.3814

JOB |

Energies

Energy Value Units
SCF Done: -486.212172355 Eh
Zero-point correction 0.190559 Eh
Thermal correction to Energy 0.201433 Eh
Thermal correction to Enthalpy 0.202377 Eh
Thermal correction to Gibbs Free Energy 0.155834 Eh
Sum of electronic and zero-point Energies -486.021613 Eh
Sum of electronic and thermal Energies -486.010739 Eh
Sum of electronic and thermal Enthalpies -486.009795 Eh
Sum of electronic and thermal Free Energies -486.056338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 1.3814 -0.4334 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6217 -61.6280 -60.4209 5.0780 -1.6063 1.3814

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