GENERAL INFO

Title: 000166035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.502215873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9915 0.5671 -2.3749 2.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9269 -129.8976 -133.3012 2.4648 7.5025 -2.7110

JOB |

Energies

Energy Value Units
SCF Done: -930.502241372 Eh
Zero-point correction 0.478679 Eh
Thermal correction to Energy 0.500536 Eh
Thermal correction to Enthalpy 0.501480 Eh
Thermal correction to Gibbs Free Energy 0.430308 Eh
Sum of electronic and zero-point Energies -930.023563 Eh
Sum of electronic and thermal Energies -930.001705 Eh
Sum of electronic and thermal Enthalpies -930.000761 Eh
Sum of electronic and thermal Free Energies -930.071933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 -0.3996 -2.3998 2.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7720 -130.3383 -133.0946 3.0668 -7.4973 2.8941

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