GENERAL INFO

Title: 000010569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7519
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: -929.322568130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 1.6131 0.3213 1.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6487 -133.9897 -136.7460 0.7053 -0.1649 -4.5122

JOB |

Energies

Energy Value Units
SCF Done: -929.322537417 Eh
Zero-point correction 0.455297 Eh
Thermal correction to Energy 0.477536 Eh
Thermal correction to Enthalpy 0.478481 Eh
Thermal correction to Gibbs Free Energy 0.405718 Eh
Sum of electronic and zero-point Energies -928.867240 Eh
Sum of electronic and thermal Energies -928.845001 Eh
Sum of electronic and thermal Enthalpies -928.844057 Eh
Sum of electronic and thermal Free Energies -928.916820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 1.6248 0.2592 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6469 -134.4597 -136.4143 0.7221 -0.1075 -4.5919

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