GENERAL INFO

Title: 000075554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.553834773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 1.5757 -0.6799 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8083 -72.8593 -69.1314 5.4924 -2.3482 2.9814

JOB |

Energies

Energy Value Units
SCF Done: -503.553839580 Eh
Zero-point correction 0.254564 Eh
Thermal correction to Energy 0.269156 Eh
Thermal correction to Enthalpy 0.270100 Eh
Thermal correction to Gibbs Free Energy 0.209551 Eh
Sum of electronic and zero-point Energies -503.299276 Eh
Sum of electronic and thermal Energies -503.284684 Eh
Sum of electronic and thermal Enthalpies -503.283739 Eh
Sum of electronic and thermal Free Energies -503.344289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0712 1.5799 0.6984 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7915 -72.9917 -69.1901 -5.4523 -2.4443 -3.0501

Report data Creative Commons License
This HTML file Creative Commons License