GENERAL INFO

Title: 000009691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 5
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: -1155.91882260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 2.7299 0.7275 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3597 -147.8434 -168.2863 -15.1391 -16.6973 -2.9127

JOB |

Energies

Energy Value Units
SCF Done: -1155.91880119 Eh
Zero-point correction 0.483433 Eh
Thermal correction to Energy 0.512803 Eh
Thermal correction to Enthalpy 0.513747 Eh
Thermal correction to Gibbs Free Energy 0.417028 Eh
Sum of electronic and zero-point Energies -1155.435368 Eh
Sum of electronic and thermal Energies -1155.405999 Eh
Sum of electronic and thermal Enthalpies -1155.405054 Eh
Sum of electronic and thermal Free Energies -1155.501774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 -2.8543 0.0828 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2198 -146.3131 -167.5856 17.3663 11.8782 -8.4827

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