GENERAL INFO

Title: 000034769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26919
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: -385.776133381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4749 -0.1834 1.1238 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1256 -54.5541 -49.0653 3.6957 2.4717 -1.0326

JOB |

Energies

Energy Value Units
SCF Done: -385.776044388 Eh
Zero-point correction 0.172061 Eh
Thermal correction to Energy 0.181159 Eh
Thermal correction to Enthalpy 0.182103 Eh
Thermal correction to Gibbs Free Energy 0.138275 Eh
Sum of electronic and zero-point Energies -385.603983 Eh
Sum of electronic and thermal Energies -385.594886 Eh
Sum of electronic and thermal Enthalpies -385.593941 Eh
Sum of electronic and thermal Free Energies -385.637770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5039 -0.0071 1.1001 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3323 -55.3075 -49.1930 1.7326 -2.5212 1.5043

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