GENERAL INFO

Title: 000016040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11055
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: -929.321968927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 0.9859 -0.0298 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8246 -133.4103 -130.6346 -7.8322 1.9388 0.8504

JOB |

Energies

Energy Value Units
SCF Done: -929.321986435 Eh
Zero-point correction 0.454915 Eh
Thermal correction to Energy 0.477200 Eh
Thermal correction to Enthalpy 0.478144 Eh
Thermal correction to Gibbs Free Energy 0.405828 Eh
Sum of electronic and zero-point Energies -928.867071 Eh
Sum of electronic and thermal Energies -928.844786 Eh
Sum of electronic and thermal Enthalpies -928.843842 Eh
Sum of electronic and thermal Free Energies -928.916159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2463 0.9878 0.1052 1.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7297 -133.3227 -130.7881 7.6778 2.5288 -1.0820

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