GENERAL INFO

Title: 000124363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 6
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: -1229.87953628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5124 -2.4736 0.6397 5.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5660 -160.9022 -160.5578 -3.1137 -0.5615 1.7586

JOB |

Energies

Energy Value Units
SCF Done: -1229.87961408 Eh
Zero-point correction 0.471317 Eh
Thermal correction to Energy 0.496216 Eh
Thermal correction to Enthalpy 0.497161 Eh
Thermal correction to Gibbs Free Energy 0.421549 Eh
Sum of electronic and zero-point Energies -1229.408297 Eh
Sum of electronic and thermal Energies -1229.383398 Eh
Sum of electronic and thermal Enthalpies -1229.382453 Eh
Sum of electronic and thermal Free Energies -1229.458065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5536 -2.4100 -0.5887 5.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1447 -161.2078 -160.4884 3.4373 -0.5655 -1.8006

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