GENERAL INFO

Title: 000006184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.628162285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 2.6390 -0.0144 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0889 -45.6620 -43.2807 -8.4254 0.0483 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -310.628168900 Eh
Zero-point correction 0.166138 Eh
Thermal correction to Energy 0.175306 Eh
Thermal correction to Enthalpy 0.176250 Eh
Thermal correction to Gibbs Free Energy 0.131204 Eh
Sum of electronic and zero-point Energies -310.462031 Eh
Sum of electronic and thermal Energies -310.452863 Eh
Sum of electronic and thermal Enthalpies -310.451919 Eh
Sum of electronic and thermal Free Energies -310.496965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 2.6520 0.0018 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2478 -45.8827 -43.2807 -8.7746 -0.0037 -0.0002

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