GENERAL INFO

Title: 000027889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18220
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: -385.729611510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 0.0023 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4635 -47.9944 -51.0026 -6.9961 -0.0017 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -385.729613941 Eh
Zero-point correction 0.169414 Eh
Thermal correction to Energy 0.178534 Eh
Thermal correction to Enthalpy 0.179478 Eh
Thermal correction to Gibbs Free Energy 0.134860 Eh
Sum of electronic and zero-point Energies -385.560200 Eh
Sum of electronic and thermal Energies -385.551080 Eh
Sum of electronic and thermal Enthalpies -385.550136 Eh
Sum of electronic and thermal Free Energies -385.594754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0007 -0.0023 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3538 -48.1040 -51.0026 6.9123 0.0000 0.0002

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