GENERAL INFO

Title: 000073062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.318952525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 0.9625 -0.6667 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6824 -135.3587 -128.8409 -6.4471 3.6948 2.3523

JOB |

Energies

Energy Value Units
SCF Done: -929.318966879 Eh
Zero-point correction 0.458440 Eh
Thermal correction to Energy 0.478630 Eh
Thermal correction to Enthalpy 0.479574 Eh
Thermal correction to Gibbs Free Energy 0.412678 Eh
Sum of electronic and zero-point Energies -928.860527 Eh
Sum of electronic and thermal Energies -928.840337 Eh
Sum of electronic and thermal Enthalpies -928.839393 Eh
Sum of electronic and thermal Free Energies -928.906288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -0.9793 -0.6433 1.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5847 -135.5930 -128.6523 -6.6117 -3.3034 -2.1608

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