GENERAL INFO

Title: 000008038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5610
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: -385.801154071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2909 -1.5796 -0.7445 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4192 -52.4635 -49.2259 -6.9856 -2.1230 -1.6116

JOB |

Energies

Energy Value Units
SCF Done: -385.801162133 Eh
Zero-point correction 0.170374 Eh
Thermal correction to Energy 0.179955 Eh
Thermal correction to Enthalpy 0.180899 Eh
Thermal correction to Gibbs Free Energy 0.135090 Eh
Sum of electronic and zero-point Energies -385.630788 Eh
Sum of electronic and thermal Energies -385.621207 Eh
Sum of electronic and thermal Enthalpies -385.620263 Eh
Sum of electronic and thermal Free Energies -385.666073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 1.6139 -0.7737 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0703 -52.9790 -49.2882 -6.8948 2.1605 1.7903

Report data Creative Commons License
This HTML file Creative Commons License