GENERAL INFO

Title: 000193094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1194.96755836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0413 -1.6695 1.1038 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5638 -154.8969 -167.2363 -14.8623 -13.4310 0.2032

JOB |

Energies

Energy Value Units
SCF Done: -1194.96757064 Eh
Zero-point correction 0.501688 Eh
Thermal correction to Energy 0.528741 Eh
Thermal correction to Enthalpy 0.529685 Eh
Thermal correction to Gibbs Free Energy 0.444058 Eh
Sum of electronic and zero-point Energies -1194.465882 Eh
Sum of electronic and thermal Energies -1194.438830 Eh
Sum of electronic and thermal Enthalpies -1194.437886 Eh
Sum of electronic and thermal Free Energies -1194.523513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0221 -1.6706 -1.1198 2.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2904 -155.0992 -167.0640 15.0277 -13.3795 0.1254

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