GENERAL INFO

Title: /base-reactants/base-reactants-oh1dioxane base-reactants-oh1dioxane-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/190
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C4H9O3
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: -382.727015644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5804 0.0007 -6.2156 6.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6470 -45.7231 -67.4202 -0.0805 7.8850 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -382.727015644 Eh
Zero-point correction 0.127470 Eh
Thermal correction to Energy 0.134910 Eh
Thermal correction to Enthalpy 0.135854 Eh
Thermal correction to Gibbs Free Energy 0.096166 Eh
Sum of electronic and zero-point Energies -382.599546 Eh
Sum of electronic and thermal Energies -382.592106 Eh
Sum of electronic and thermal Enthalpies -382.591162 Eh
Sum of electronic and thermal Free Energies -382.630850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5804 0.0007 -6.2156 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6470 -45.7231 -67.4202 -0.0805 7.8850 -0.0105

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