GENERAL INFO

Title: 000288363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184234
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: -930.527383359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2722 -1.2389 -0.1926 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8296 -136.1407 -130.7468 -6.8520 -2.4269 -1.1830

JOB |

Energies

Energy Value Units
SCF Done: -930.527434340 Eh
Zero-point correction 0.477938 Eh
Thermal correction to Energy 0.500679 Eh
Thermal correction to Enthalpy 0.501623 Eh
Thermal correction to Gibbs Free Energy 0.427762 Eh
Sum of electronic and zero-point Energies -930.049496 Eh
Sum of electronic and thermal Energies -930.026755 Eh
Sum of electronic and thermal Enthalpies -930.025811 Eh
Sum of electronic and thermal Free Energies -930.099672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2732 1.2243 -0.2652 1.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9231 -135.9608 -130.9221 -6.7321 2.8801 1.4966

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