GENERAL INFO

Title: 000040894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27753
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: -310.605844930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2381 1.8837 -0.9541 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2634 -46.6570 -44.0675 -2.0886 0.0969 1.9230

JOB |

Energies

Energy Value Units
SCF Done: -310.605845447 Eh
Zero-point correction 0.167906 Eh
Thermal correction to Energy 0.176219 Eh
Thermal correction to Enthalpy 0.177163 Eh
Thermal correction to Gibbs Free Energy 0.135017 Eh
Sum of electronic and zero-point Energies -310.437939 Eh
Sum of electronic and thermal Energies -310.429627 Eh
Sum of electronic and thermal Enthalpies -310.428682 Eh
Sum of electronic and thermal Free Energies -310.470829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2632 -1.8897 0.9082 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2680 -46.8133 -43.9250 2.1483 -0.0145 1.8383

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