GENERAL INFO

Title: 000162690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1083.17140535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1628 0.6196 -1.0128 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0918 -152.7338 -149.4591 11.9771 3.9586 -6.5545

JOB |

Energies

Energy Value Units
SCF Done: -1083.17141218 Eh
Zero-point correction 0.530563 Eh
Thermal correction to Energy 0.556250 Eh
Thermal correction to Enthalpy 0.557194 Eh
Thermal correction to Gibbs Free Energy 0.479255 Eh
Sum of electronic and zero-point Energies -1082.640850 Eh
Sum of electronic and thermal Energies -1082.615162 Eh
Sum of electronic and thermal Enthalpies -1082.614218 Eh
Sum of electronic and thermal Free Energies -1082.692157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1560 -0.6552 0.9975 1.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4316 -151.9573 -149.9759 -12.0052 -4.6684 -6.4864

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