GENERAL INFO

Title: 000005858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2542
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: -929.320823723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6074 -0.9712 -0.4630 5.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9676 -130.4697 -135.3037 3.2783 -18.0632 1.3972

JOB |

Energies

Energy Value Units
SCF Done: -929.320822861 Eh
Zero-point correction 0.457653 Eh
Thermal correction to Energy 0.478696 Eh
Thermal correction to Enthalpy 0.479640 Eh
Thermal correction to Gibbs Free Energy 0.409802 Eh
Sum of electronic and zero-point Energies -928.863170 Eh
Sum of electronic and thermal Energies -928.842127 Eh
Sum of electronic and thermal Enthalpies -928.841183 Eh
Sum of electronic and thermal Free Energies -928.911021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6115 0.9465 -0.4556 5.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1989 -130.3931 -135.5923 2.8365 18.4379 -1.3617

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