GENERAL INFO

Title: 000012508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12721
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: -385.806142839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0520 -1.3244 0.7886 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4965 -52.6396 -49.1233 4.1249 -2.0284 2.1032

JOB |

Energies

Energy Value Units
SCF Done: -385.806147244 Eh
Zero-point correction 0.170575 Eh
Thermal correction to Energy 0.180902 Eh
Thermal correction to Enthalpy 0.181846 Eh
Thermal correction to Gibbs Free Energy 0.134202 Eh
Sum of electronic and zero-point Energies -385.635573 Eh
Sum of electronic and thermal Energies -385.625245 Eh
Sum of electronic and thermal Enthalpies -385.624301 Eh
Sum of electronic and thermal Free Energies -385.671945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -1.2737 0.9351 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1805 -52.3234 -49.9090 3.2640 -2.6907 2.7099

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