GENERAL INFO

Title: 000196431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117957
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: -931.723758811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9796 -1.0107 2.2444 3.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8535 -133.7857 -138.5673 4.7373 4.5213 1.8662

JOB |

Energies

Energy Value Units
SCF Done: -931.723749699 Eh
Zero-point correction 0.503140 Eh
Thermal correction to Energy 0.524877 Eh
Thermal correction to Enthalpy 0.525821 Eh
Thermal correction to Gibbs Free Energy 0.455263 Eh
Sum of electronic and zero-point Energies -931.220610 Eh
Sum of electronic and thermal Energies -931.198873 Eh
Sum of electronic and thermal Enthalpies -931.197929 Eh
Sum of electronic and thermal Free Energies -931.268486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9775 -0.9892 2.2557 3.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8856 -133.7856 -138.6107 4.6837 4.4801 1.8844

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