GENERAL INFO

Title: 000000129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5287
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: -310.628467284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6867 2.3982 0.9296 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8794 -45.7326 -43.5890 6.7847 2.1116 -0.2198

JOB |

Energies

Energy Value Units
SCF Done: -310.628471765 Eh
Zero-point correction 0.165814 Eh
Thermal correction to Energy 0.174876 Eh
Thermal correction to Enthalpy 0.175820 Eh
Thermal correction to Gibbs Free Energy 0.131713 Eh
Sum of electronic and zero-point Energies -310.462658 Eh
Sum of electronic and thermal Energies -310.453596 Eh
Sum of electronic and thermal Enthalpies -310.452652 Eh
Sum of electronic and thermal Free Energies -310.496759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6860 2.3396 -1.0695 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1953 -45.4670 -43.8536 -6.7994 2.7390 0.5622

Report data Creative Commons License
This HTML file Creative Commons License