GENERAL INFO

Title: 000229021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141907
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: -930.504718283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 -0.2409 -0.3885 0.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5334 -135.0517 -131.2646 -16.2547 -11.6429 -0.0426

JOB |

Energies

Energy Value Units
SCF Done: -930.504727058 Eh
Zero-point correction 0.479309 Eh
Thermal correction to Energy 0.500937 Eh
Thermal correction to Enthalpy 0.501881 Eh
Thermal correction to Gibbs Free Energy 0.431740 Eh
Sum of electronic and zero-point Energies -930.025418 Eh
Sum of electronic and thermal Energies -930.003790 Eh
Sum of electronic and thermal Enthalpies -930.002846 Eh
Sum of electronic and thermal Free Energies -930.072987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -0.2352 -0.3908 0.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2369 -135.2926 -131.3224 -16.2662 -11.8907 -0.2198

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