GENERAL INFO

Title: 000065606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38446
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: -928.089488040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3476 -0.2057 -0.1384 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0965 -125.3893 -131.9501 -7.1247 11.1678 0.8287

JOB |

Energies

Energy Value Units
SCF Done: -928.089477231 Eh
Zero-point correction 0.433417 Eh
Thermal correction to Energy 0.454326 Eh
Thermal correction to Enthalpy 0.455270 Eh
Thermal correction to Gibbs Free Energy 0.384854 Eh
Sum of electronic and zero-point Energies -927.656060 Eh
Sum of electronic and thermal Energies -927.635152 Eh
Sum of electronic and thermal Enthalpies -927.634208 Eh
Sum of electronic and thermal Free Energies -927.704624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3489 -0.2000 0.1274 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3499 -125.4117 -131.9334 7.0230 11.2898 -0.6925

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