GENERAL INFO

Title: 000127670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66530
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: -1080.65949376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 -1.2902 -0.0934 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3782 -140.9384 -141.0048 4.4536 -3.2300 1.2741

JOB |

Energies

Energy Value Units
SCF Done: -1080.65937904 Eh
Zero-point correction 0.474769 Eh
Thermal correction to Energy 0.503832 Eh
Thermal correction to Enthalpy 0.504776 Eh
Thermal correction to Gibbs Free Energy 0.410666 Eh
Sum of electronic and zero-point Energies -1080.184611 Eh
Sum of electronic and thermal Energies -1080.155547 Eh
Sum of electronic and thermal Enthalpies -1080.154603 Eh
Sum of electronic and thermal Free Energies -1080.248713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3045 1.3221 -0.0158 1.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8730 -139.9124 -141.3478 -3.6915 3.7950 0.9863

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