GENERAL INFO

Title: 000193932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1231.05894681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4742 -4.7814 1.8586 5.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6475 -165.0756 -154.1857 -13.0097 -2.2298 4.2218

JOB |

Energies

Energy Value Units
SCF Done: -1231.05888224 Eh
Zero-point correction 0.487376 Eh
Thermal correction to Energy 0.516649 Eh
Thermal correction to Enthalpy 0.517594 Eh
Thermal correction to Gibbs Free Energy 0.424170 Eh
Sum of electronic and zero-point Energies -1230.571506 Eh
Sum of electronic and thermal Energies -1230.542233 Eh
Sum of electronic and thermal Enthalpies -1230.541289 Eh
Sum of electronic and thermal Free Energies -1230.634712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2028 4.5028 1.3813 5.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2781 -166.9325 -154.7689 -11.7707 -2.5599 -7.6578

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