GENERAL INFO

Title: 000123733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1154.70560706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9120 0.8221 0.2188 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9630 -139.1900 -154.8449 10.1084 -5.0888 10.1746

JOB |

Energies

Energy Value Units
SCF Done: -1154.70562661 Eh
Zero-point correction 0.460907 Eh
Thermal correction to Energy 0.489117 Eh
Thermal correction to Enthalpy 0.490061 Eh
Thermal correction to Gibbs Free Energy 0.399126 Eh
Sum of electronic and zero-point Energies -1154.244719 Eh
Sum of electronic and thermal Energies -1154.216510 Eh
Sum of electronic and thermal Enthalpies -1154.215566 Eh
Sum of electronic and thermal Free Energies -1154.306500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -0.6179 -0.0682 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2712 -139.6130 -155.0789 12.5420 3.5716 -8.9839

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