GENERAL INFO

Title: 000092885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
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: -1005.65807412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 1.6648 1.4594 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0777 -143.9807 -134.5077 6.7110 3.4699 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -1005.65792923 Eh
Zero-point correction 0.479881 Eh
Thermal correction to Energy 0.503896 Eh
Thermal correction to Enthalpy 0.504840 Eh
Thermal correction to Gibbs Free Energy 0.429003 Eh
Sum of electronic and zero-point Energies -1005.178048 Eh
Sum of electronic and thermal Energies -1005.154033 Eh
Sum of electronic and thermal Enthalpies -1005.153089 Eh
Sum of electronic and thermal Free Energies -1005.228926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1077 -1.8014 -1.2820 2.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8562 -143.0044 -134.6972 -7.2697 -2.8700 0.7105

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