GENERAL INFO

Title: 000094162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.146799538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -4.8403 0.0067 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7015 -137.8411 -135.0151 -2.6855 0.3379 1.0998

JOB |

Energies

Energy Value Units
SCF Done: -928.146779290 Eh
Zero-point correction 0.431207 Eh
Thermal correction to Energy 0.453705 Eh
Thermal correction to Enthalpy 0.454650 Eh
Thermal correction to Gibbs Free Energy 0.380503 Eh
Sum of electronic and zero-point Energies -927.715572 Eh
Sum of electronic and thermal Energies -927.693074 Eh
Sum of electronic and thermal Enthalpies -927.692130 Eh
Sum of electronic and thermal Free Energies -927.766276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 4.8337 -0.1852 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8780 -137.7798 -135.1056 2.8849 -0.4480 1.2938

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