GENERAL INFO

Title: 000126867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.284051659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2964 -1.4224 0.8173 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4900 -130.5571 -131.0685 11.9819 -5.0403 -2.8761

JOB |

Energies

Energy Value Units
SCF Done: -929.284067665 Eh
Zero-point correction 0.455750 Eh
Thermal correction to Energy 0.477177 Eh
Thermal correction to Enthalpy 0.478122 Eh
Thermal correction to Gibbs Free Energy 0.407374 Eh
Sum of electronic and zero-point Energies -928.828317 Eh
Sum of electronic and thermal Energies -928.806890 Eh
Sum of electronic and thermal Enthalpies -928.805946 Eh
Sum of electronic and thermal Free Energies -928.876693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2888 -1.4517 0.7955 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6603 -130.5747 -131.2597 12.2273 -4.8723 -2.7606

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