GENERAL INFO

Title: 000114664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94046
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: -1081.75673722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1696 1.4354 0.1755 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5976 -145.2700 -154.9447 -6.0685 29.2300 2.3034

JOB |

Energies

Energy Value Units
SCF Done: -1081.75669783 Eh
Zero-point correction 0.492631 Eh
Thermal correction to Energy 0.517252 Eh
Thermal correction to Enthalpy 0.518196 Eh
Thermal correction to Gibbs Free Energy 0.440828 Eh
Sum of electronic and zero-point Energies -1081.264067 Eh
Sum of electronic and thermal Energies -1081.239446 Eh
Sum of electronic and thermal Enthalpies -1081.238502 Eh
Sum of electronic and thermal Free Energies -1081.315870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1220 1.5095 -0.3425 3.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0784 -146.2213 -153.5430 9.5505 28.2891 -3.8411

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