GENERAL INFO

Title: 000128570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66020
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: -930.461614738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 -1.9723 -1.8757 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3596 -128.9148 -140.0001 -7.2580 -5.5294 2.4338

JOB |

Energies

Energy Value Units
SCF Done: -930.461580318 Eh
Zero-point correction 0.467711 Eh
Thermal correction to Energy 0.494846 Eh
Thermal correction to Enthalpy 0.495790 Eh
Thermal correction to Gibbs Free Energy 0.404055 Eh
Sum of electronic and zero-point Energies -929.993870 Eh
Sum of electronic and thermal Energies -929.966734 Eh
Sum of electronic and thermal Enthalpies -929.965790 Eh
Sum of electronic and thermal Free Energies -930.057526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2464 2.6353 -0.1800 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4079 -129.5602 -138.1579 -8.6794 -0.0905 3.9885

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