GENERAL INFO

Title: 000079149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.653782479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 -1.6853 -0.0865 1.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8741 -142.8169 -130.4814 -13.2806 0.6898 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -931.653730493 Eh
Zero-point correction 0.491543 Eh
Thermal correction to Energy 0.518889 Eh
Thermal correction to Enthalpy 0.519834 Eh
Thermal correction to Gibbs Free Energy 0.428337 Eh
Sum of electronic and zero-point Energies -931.162187 Eh
Sum of electronic and thermal Energies -931.134841 Eh
Sum of electronic and thermal Enthalpies -931.133897 Eh
Sum of electronic and thermal Free Energies -931.225394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1603 1.6748 0.1233 1.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7996 -144.9482 -130.5281 12.1625 -0.4925 -1.4227

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