GENERAL INFO

Title: /base-reactants/base-reactants-oh0dioxane/base-reactants-oh0dioxane-opt base-reactants-oh0dioxane-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2703
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: HO
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

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.5754021460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.0181 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8889 -7.8889 -7.0666 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.5754021460 Eh
Zero-point correction 0.007594 Eh
Thermal correction to Energy 0.009954 Eh
Thermal correction to Enthalpy 0.010899 Eh
Thermal correction to Gibbs Free Energy -0.008720 Eh
Sum of electronic and zero-point Energies -75.567808 Eh
Sum of electronic and thermal Energies -75.565448 Eh
Sum of electronic and thermal Enthalpies -75.564504 Eh
Sum of electronic and thermal Free Energies -75.584122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -1.0181 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8889 -7.8889 -7.0666 -0.0000 0.0000 -0.0000

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