GENERAL INFO

Title: 000013008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10356
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: -385.770049493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3444 1.7327 -1.7395 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7929 -47.5093 -49.7729 1.0066 1.5735 1.5114

JOB |

Energies

Energy Value Units
SCF Done: -385.770041003 Eh
Zero-point correction 0.173528 Eh
Thermal correction to Energy 0.181872 Eh
Thermal correction to Enthalpy 0.182816 Eh
Thermal correction to Gibbs Free Energy 0.141562 Eh
Sum of electronic and zero-point Energies -385.596513 Eh
Sum of electronic and thermal Energies -385.588169 Eh
Sum of electronic and thermal Enthalpies -385.587225 Eh
Sum of electronic and thermal Free Energies -385.628479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3487 1.6909 1.7768 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8015 -47.5418 -49.9307 -1.0635 1.7124 -1.5004

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