GENERAL INFO

Title: 000288362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.524389254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2330 -0.9345 0.4703 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9947 -136.6043 -131.5303 -6.8954 2.2741 2.5234

JOB |

Energies

Energy Value Units
SCF Done: -930.524548141 Eh
Zero-point correction 0.478657 Eh
Thermal correction to Energy 0.500751 Eh
Thermal correction to Enthalpy 0.501695 Eh
Thermal correction to Gibbs Free Energy 0.430806 Eh
Sum of electronic and zero-point Energies -930.045891 Eh
Sum of electronic and thermal Energies -930.023797 Eh
Sum of electronic and thermal Enthalpies -930.022853 Eh
Sum of electronic and thermal Free Energies -930.093742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 0.8790 -0.5917 1.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9282 -135.9665 -132.2635 6.5919 -3.1777 3.1220

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