GENERAL INFO

Title: 000078446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53088
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: -310.632867692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7620 0.0001 0.9790 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1152 -40.9209 -44.1859 -0.0003 -1.6228 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -310.632857642 Eh
Zero-point correction 0.170339 Eh
Thermal correction to Energy 0.177478 Eh
Thermal correction to Enthalpy 0.178422 Eh
Thermal correction to Gibbs Free Energy 0.139673 Eh
Sum of electronic and zero-point Energies -310.462518 Eh
Sum of electronic and thermal Energies -310.455380 Eh
Sum of electronic and thermal Enthalpies -310.454436 Eh
Sum of electronic and thermal Free Energies -310.493185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 0.0000 1.0125 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1654 -40.9209 -44.2648 0.0000 -1.7807 0.0000

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