GENERAL INFO

Title: 000227277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143341
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: -930.524609925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3354 0.6205 -1.2028 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2403 -133.7842 -136.4364 -4.4869 6.1814 4.8986

JOB |

Energies

Energy Value Units
SCF Done: -930.524641939 Eh
Zero-point correction 0.478597 Eh
Thermal correction to Energy 0.500973 Eh
Thermal correction to Enthalpy 0.501917 Eh
Thermal correction to Gibbs Free Energy 0.428668 Eh
Sum of electronic and zero-point Energies -930.046044 Eh
Sum of electronic and thermal Energies -930.023669 Eh
Sum of electronic and thermal Enthalpies -930.022724 Eh
Sum of electronic and thermal Free Energies -930.095974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3114 -0.5571 -1.2397 1.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9673 -133.3757 -137.0258 -4.1769 -6.3838 -4.8478

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