GENERAL INFO

Title: /base-reactants/base-reactants-koh base-reactants-koh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/208
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: HOK
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

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -675.316293559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 6.1029 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2651 -19.2651 -16.4904 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -675.316293559 Eh
Zero-point correction 0.011265 Eh
Thermal correction to Energy 0.014588 Eh
Thermal correction to Enthalpy 0.015532 Eh
Thermal correction to Gibbs Free Energy -0.011158 Eh
Sum of electronic and zero-point Energies -675.305029 Eh
Sum of electronic and thermal Energies -675.301706 Eh
Sum of electronic and thermal Enthalpies -675.300762 Eh
Sum of electronic and thermal Free Energies -675.327451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 6.1029 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2651 -19.2651 -16.4904 -0.0000 0.0000 0.0000

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