GENERAL INFO

Title: 000126288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65547
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: -930.426710163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4866 -0.8252 0.5243 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5876 -130.4560 -130.6692 2.5397 -10.0180 2.1088

JOB |

Energies

Energy Value Units
SCF Done: -930.426774436 Eh
Zero-point correction 0.470344 Eh
Thermal correction to Energy 0.496595 Eh
Thermal correction to Enthalpy 0.497539 Eh
Thermal correction to Gibbs Free Energy 0.414869 Eh
Sum of electronic and zero-point Energies -929.956430 Eh
Sum of electronic and thermal Energies -929.930180 Eh
Sum of electronic and thermal Enthalpies -929.929236 Eh
Sum of electronic and thermal Free Energies -930.011906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5142 0.3955 0.7540 4.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6590 -129.9514 -131.8037 -0.2816 11.0253 -1.2117

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