GENERAL INFO

Title: 000001412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 4
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: -1080.72280952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9924 -2.5057 -2.0105 3.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5259 -140.1844 -137.5415 0.0425 4.1862 6.8249

JOB |

Energies

Energy Value Units
SCF Done: -1080.72276087 Eh
Zero-point correction 0.477571 Eh
Thermal correction to Energy 0.506909 Eh
Thermal correction to Enthalpy 0.507853 Eh
Thermal correction to Gibbs Free Energy 0.412780 Eh
Sum of electronic and zero-point Energies -1080.245190 Eh
Sum of electronic and thermal Energies -1080.215852 Eh
Sum of electronic and thermal Enthalpies -1080.214907 Eh
Sum of electronic and thermal Free Energies -1080.309981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6484 -1.8719 3.2194 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7249 -143.2469 -135.7089 5.2279 3.7536 -2.5156

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