GENERAL INFO

Title: 000069027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42845
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: -385.795285275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 1.8083 0.0138 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9188 -55.5587 -48.6763 1.9368 0.0209 -0.0423

JOB |

Energies

Energy Value Units
SCF Done: -385.795287816 Eh
Zero-point correction 0.170013 Eh
Thermal correction to Energy 0.180463 Eh
Thermal correction to Enthalpy 0.181407 Eh
Thermal correction to Gibbs Free Energy 0.134343 Eh
Sum of electronic and zero-point Energies -385.625274 Eh
Sum of electronic and thermal Energies -385.614825 Eh
Sum of electronic and thermal Enthalpies -385.613881 Eh
Sum of electronic and thermal Free Energies -385.660944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 -1.8063 0.0024 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8725 -55.7108 -48.6760 1.7821 -0.0001 0.0005

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