GENERAL INFO

Title: /base-reactants/base-reactants-oh2dioxane base-reactants-oh2dioxane-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/188
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C8H17O5
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: -689.839118035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -2.2495 0.8875 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6169 -94.5532 -86.8974 4.7641 8.8559 1.3393

JOB |

Energies

Energy Value Units
SCF Done: -689.839118035 Eh
Zero-point correction 0.247543 Eh
Thermal correction to Energy 0.262305 Eh
Thermal correction to Enthalpy 0.263249 Eh
Thermal correction to Gibbs Free Energy 0.205491 Eh
Sum of electronic and zero-point Energies -689.591575 Eh
Sum of electronic and thermal Energies -689.576813 Eh
Sum of electronic and thermal Enthalpies -689.575869 Eh
Sum of electronic and thermal Free Energies -689.633627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -2.2495 0.8875 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6168 -94.5532 -86.8974 4.7641 8.8559 1.3393

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