GENERAL INFO

Title: 000122172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1081.99775664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6297 -1.1748 0.1927 2.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7066 -177.4008 -147.3695 11.0252 -8.4987 6.8388

JOB |

Energies

Energy Value Units
SCF Done: -1081.99780042 Eh
Zero-point correction 0.503058 Eh
Thermal correction to Energy 0.530818 Eh
Thermal correction to Enthalpy 0.531763 Eh
Thermal correction to Gibbs Free Energy 0.440052 Eh
Sum of electronic and zero-point Energies -1081.494743 Eh
Sum of electronic and thermal Energies -1081.466982 Eh
Sum of electronic and thermal Enthalpies -1081.466038 Eh
Sum of electronic and thermal Free Energies -1081.557749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 1.2769 -0.2277 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9067 -178.7193 -147.7674 -8.1080 7.9725 7.8432

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