GENERAL INFO

Title: /base-reactants/base-reactants-14dioxane base-reactants-14dioxane-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/230
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C4H8O2
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: -307.069842281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1601 -31.4080 -37.1730 -0.0023 1.6409 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -307.069842281 Eh
Zero-point correction 0.118611 Eh
Thermal correction to Energy 0.123900 Eh
Thermal correction to Enthalpy 0.124844 Eh
Thermal correction to Gibbs Free Energy 0.090177 Eh
Sum of electronic and zero-point Energies -306.951231 Eh
Sum of electronic and thermal Energies -306.945942 Eh
Sum of electronic and thermal Enthalpies -306.944998 Eh
Sum of electronic and thermal Free Energies -306.979665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1601 -31.4080 -37.1730 -0.0023 1.6409 0.0004

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