GENERAL INFO

Title: 000125166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1081.79105505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 -2.3959 0.7339 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3996 -149.2032 -145.6657 24.0443 -11.1364 3.5871

JOB |

Energies

Energy Value Units
SCF Done: -1081.79102354 Eh
Zero-point correction 0.494659 Eh
Thermal correction to Energy 0.519356 Eh
Thermal correction to Enthalpy 0.520300 Eh
Thermal correction to Gibbs Free Energy 0.438650 Eh
Sum of electronic and zero-point Energies -1081.296365 Eh
Sum of electronic and thermal Energies -1081.271668 Eh
Sum of electronic and thermal Enthalpies -1081.270723 Eh
Sum of electronic and thermal Free Energies -1081.352374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4484 -2.2799 1.1242 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1232 -148.6416 -146.9927 22.9942 -15.0749 4.2574

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