GENERAL INFO

Title: 000025012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.523085659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0710 0.7794 -3.4328 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2284 -131.2903 -142.0810 -0.2929 1.3748 1.3567

JOB |

Energies

Energy Value Units
SCF Done: -930.522725400 Eh
Zero-point correction 0.479954 Eh
Thermal correction to Energy 0.501627 Eh
Thermal correction to Enthalpy 0.502571 Eh
Thermal correction to Gibbs Free Energy 0.431509 Eh
Sum of electronic and zero-point Energies -930.042772 Eh
Sum of electronic and thermal Energies -930.021099 Eh
Sum of electronic and thermal Enthalpies -930.020155 Eh
Sum of electronic and thermal Free Energies -930.091216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0464 1.1166 3.3630 4.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4008 -131.7445 -141.7807 0.0425 1.7538 -2.5499

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