GENERAL INFO

Title: 000031245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20302
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: -310.628906829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 2.7773 0.6105 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1156 -49.0778 -43.1561 6.0320 1.3129 -1.1094

JOB |

Energies

Energy Value Units
SCF Done: -310.628889817 Eh
Zero-point correction 0.166020 Eh
Thermal correction to Energy 0.175305 Eh
Thermal correction to Enthalpy 0.176249 Eh
Thermal correction to Gibbs Free Energy 0.131313 Eh
Sum of electronic and zero-point Energies -310.462870 Eh
Sum of electronic and thermal Energies -310.453585 Eh
Sum of electronic and thermal Enthalpies -310.452641 Eh
Sum of electronic and thermal Free Energies -310.497577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4930 2.8523 0.6806 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6129 -49.9645 -43.2501 6.1518 1.4695 -1.4394

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