GENERAL INFO

Title: 000158132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97241
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: -928.099867539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7917 -1.7489 0.9211 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5667 -136.5868 -126.1254 -2.6574 2.8433 4.3340

JOB |

Energies

Energy Value Units
SCF Done: -928.099813867 Eh
Zero-point correction 0.425986 Eh
Thermal correction to Energy 0.450395 Eh
Thermal correction to Enthalpy 0.451339 Eh
Thermal correction to Gibbs Free Energy 0.368947 Eh
Sum of electronic and zero-point Energies -927.673828 Eh
Sum of electronic and thermal Energies -927.649419 Eh
Sum of electronic and thermal Enthalpies -927.648475 Eh
Sum of electronic and thermal Free Energies -927.730867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8605 1.4403 1.3105 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0083 -129.6538 -132.7947 4.2793 1.4415 -6.9906

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