GENERAL INFO

Title: 000028540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22972
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: -385.762931255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4665 -4.6891 -0.0105 4.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9242 -53.9218 -48.4137 -3.2651 0.0535 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -385.762930833 Eh
Zero-point correction 0.169640 Eh
Thermal correction to Energy 0.179452 Eh
Thermal correction to Enthalpy 0.180396 Eh
Thermal correction to Gibbs Free Energy 0.133524 Eh
Sum of electronic and zero-point Energies -385.593291 Eh
Sum of electronic and thermal Energies -385.583479 Eh
Sum of electronic and thermal Enthalpies -385.582534 Eh
Sum of electronic and thermal Free Energies -385.629406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 -4.6910 0.0075 4.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9669 -54.3760 -48.4138 3.6089 0.0466 0.0055

Report data Creative Commons License
This HTML file Creative Commons License