GENERAL INFO

Title: 000167992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1083.15659327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6209 0.0025 -0.4120 1.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2098 -164.3587 -146.6571 30.6745 -23.7989 0.6574

JOB |

Energies

Energy Value Units
SCF Done: -1083.15655368 Eh
Zero-point correction 0.524046 Eh
Thermal correction to Energy 0.553232 Eh
Thermal correction to Enthalpy 0.554176 Eh
Thermal correction to Gibbs Free Energy 0.459720 Eh
Sum of electronic and zero-point Energies -1082.632507 Eh
Sum of electronic and thermal Energies -1082.603321 Eh
Sum of electronic and thermal Enthalpies -1082.602377 Eh
Sum of electronic and thermal Free Energies -1082.696833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 0.1932 -0.4055 1.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4770 -171.5740 -146.8321 27.5262 23.3859 -3.5172

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