GENERAL INFO

Title: 000010433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -385.782736824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 -2.2062 0.6580 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6928 -41.1673 -49.8183 -2.7835 -3.6560 1.3156

JOB |

Energies

Energy Value Units
SCF Done: -385.782757075 Eh
Zero-point correction 0.174599 Eh
Thermal correction to Energy 0.182835 Eh
Thermal correction to Enthalpy 0.183779 Eh
Thermal correction to Gibbs Free Energy 0.142503 Eh
Sum of electronic and zero-point Energies -385.608158 Eh
Sum of electronic and thermal Energies -385.599922 Eh
Sum of electronic and thermal Enthalpies -385.598978 Eh
Sum of electronic and thermal Free Energies -385.640254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 -2.2028 0.6918 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6542 -41.2916 -49.8141 -2.9701 -3.6119 1.1664

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