GENERAL INFO

Title: 000020928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.610091239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.5270 0.4416 1.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0628 -48.9805 -42.8861 -1.1241 -0.5866 -0.6109

JOB |

Energies

Energy Value Units
SCF Done: -310.610095116 Eh
Zero-point correction 0.166445 Eh
Thermal correction to Energy 0.175480 Eh
Thermal correction to Enthalpy 0.176424 Eh
Thermal correction to Gibbs Free Energy 0.132687 Eh
Sum of electronic and zero-point Energies -310.443650 Eh
Sum of electronic and thermal Energies -310.434615 Eh
Sum of electronic and thermal Enthalpies -310.433671 Eh
Sum of electronic and thermal Free Energies -310.477408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 -1.5243 -0.4672 1.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9947 -48.8813 -42.9364 1.2890 0.6218 -0.7496

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