GENERAL INFO

Title: 000036593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23801
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: -1081.78269779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4559 -0.9934 -2.5059 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1988 -145.0676 -156.6406 -3.1893 3.0144 -2.7183

JOB |

Energies

Energy Value Units
SCF Done: -1081.78268585 Eh
Zero-point correction 0.495555 Eh
Thermal correction to Energy 0.520078 Eh
Thermal correction to Enthalpy 0.521023 Eh
Thermal correction to Gibbs Free Energy 0.441146 Eh
Sum of electronic and zero-point Energies -1081.287131 Eh
Sum of electronic and thermal Energies -1081.262607 Eh
Sum of electronic and thermal Enthalpies -1081.261663 Eh
Sum of electronic and thermal Free Energies -1081.341540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4477 1.1866 2.4381 6.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2749 -145.5435 -156.1526 2.8857 -2.8117 -3.6158

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