GENERAL INFO

Title: 000200509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120106
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: -930.517840558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2064 -2.4879 1.7998 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9628 -133.9267 -135.1758 -17.3218 11.6492 -2.5451

JOB |

Energies

Energy Value Units
SCF Done: -930.517944000 Eh
Zero-point correction 0.473501 Eh
Thermal correction to Energy 0.499571 Eh
Thermal correction to Enthalpy 0.500515 Eh
Thermal correction to Gibbs Free Energy 0.412557 Eh
Sum of electronic and zero-point Energies -930.044443 Eh
Sum of electronic and thermal Energies -930.018373 Eh
Sum of electronic and thermal Enthalpies -930.017429 Eh
Sum of electronic and thermal Free Energies -930.105387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2041 3.0660 0.2201 6.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2966 -131.9824 -137.1713 -21.8698 -1.3549 0.0177

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