GENERAL INFO

Title: 000076997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.889184410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 -0.6123 0.2522 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9121 -85.9106 -91.9223 -1.5184 1.4842 -2.8637

JOB |

Energies

Energy Value Units
SCF Done: -656.889208752 Eh
Zero-point correction 0.297200 Eh
Thermal correction to Energy 0.314443 Eh
Thermal correction to Enthalpy 0.315387 Eh
Thermal correction to Gibbs Free Energy 0.251793 Eh
Sum of electronic and zero-point Energies -656.592009 Eh
Sum of electronic and thermal Energies -656.574765 Eh
Sum of electronic and thermal Enthalpies -656.573821 Eh
Sum of electronic and thermal Free Energies -656.637416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8665 0.6577 -0.2619 1.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8919 -85.9007 -92.1498 1.5856 -1.2962 -2.5959

Report data Creative Commons License
This HTML file Creative Commons License