GENERAL INFO

Title: 000177197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105147
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: -929.265163230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9735 5.0421 2.9202 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9134 -144.2909 -136.1415 13.0633 10.2549 -7.2674

JOB |

Energies

Energy Value Units
SCF Done: -929.265206522 Eh
Zero-point correction 0.451873 Eh
Thermal correction to Energy 0.475629 Eh
Thermal correction to Enthalpy 0.476574 Eh
Thermal correction to Gibbs Free Energy 0.397581 Eh
Sum of electronic and zero-point Energies -928.813334 Eh
Sum of electronic and thermal Energies -928.789577 Eh
Sum of electronic and thermal Enthalpies -928.788633 Eh
Sum of electronic and thermal Free Energies -928.867626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 5.0412 2.9637 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4051 -145.3870 -135.9586 13.0887 10.4030 -7.5633

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