GENERAL INFO

Title: /base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-opt base_reactants_6omenaph
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5225
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C11H10O
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: -499.456674224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9343 -0.4692 -0.8494 1.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4495 -72.4698 -64.8774 5.5970 6.8895 4.2040

JOB |

Energies

Energy Value Units
SCF Done: -499.456674224 Eh
Zero-point correction 0.175533 Eh
Thermal correction to Energy 0.185106 Eh
Thermal correction to Enthalpy 0.186050 Eh
Thermal correction to Gibbs Free Energy 0.140835 Eh
Sum of electronic and zero-point Energies -499.281141 Eh
Sum of electronic and thermal Energies -499.271568 Eh
Sum of electronic and thermal Enthalpies -499.270624 Eh
Sum of electronic and thermal Free Energies -499.315839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9343 -0.4692 -0.8494 1.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4495 -72.4698 -64.8774 5.5970 6.8895 4.2040

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