GENERAL INFO

Title: 000033945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21523
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: -385.775669760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 -0.4544 0.0122 0.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5752 -46.1949 -49.5796 6.7296 -2.9442 3.0148

JOB |

Energies

Energy Value Units
SCF Done: -385.775626557 Eh
Zero-point correction 0.172486 Eh
Thermal correction to Energy 0.181806 Eh
Thermal correction to Enthalpy 0.182751 Eh
Thermal correction to Gibbs Free Energy 0.138329 Eh
Sum of electronic and zero-point Energies -385.603141 Eh
Sum of electronic and thermal Energies -385.593820 Eh
Sum of electronic and thermal Enthalpies -385.592876 Eh
Sum of electronic and thermal Free Energies -385.637298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 0.4427 -0.0175 0.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5469 -46.9227 -49.9236 -6.8845 2.9909 3.3308

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