GENERAL INFO

Title: 000005991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.667658924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2908 -2.7323 1.0217 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1266 -125.8605 -132.0326 -9.7828 -6.0293 3.2872

JOB |

Energies

Energy Value Units
SCF Done: -925.667660477 Eh
Zero-point correction 0.387780 Eh
Thermal correction to Energy 0.407925 Eh
Thermal correction to Enthalpy 0.408870 Eh
Thermal correction to Gibbs Free Energy 0.341021 Eh
Sum of electronic and zero-point Energies -925.279881 Eh
Sum of electronic and thermal Energies -925.259735 Eh
Sum of electronic and thermal Enthalpies -925.258791 Eh
Sum of electronic and thermal Free Energies -925.326639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 2.7514 0.9842 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4098 -126.1204 -131.6522 -9.7499 6.2956 -3.4641

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