GENERAL INFO

Title: 000159887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96375
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: -929.317922282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 -1.1136 -1.0388 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5684 -132.9108 -133.1878 3.6129 7.9103 -5.3523

JOB |

Energies

Energy Value Units
SCF Done: -929.317889563 Eh
Zero-point correction 0.458418 Eh
Thermal correction to Energy 0.478809 Eh
Thermal correction to Enthalpy 0.479753 Eh
Thermal correction to Gibbs Free Energy 0.411966 Eh
Sum of electronic and zero-point Energies -928.859472 Eh
Sum of electronic and thermal Energies -928.839081 Eh
Sum of electronic and thermal Enthalpies -928.838136 Eh
Sum of electronic and thermal Free Energies -928.905924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6860 1.0457 -1.0971 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6230 -132.2774 -133.7122 2.9614 -8.0519 5.2093

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