GENERAL INFO

Title: 000191788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114954
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: -1081.75728209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4841 -2.2416 1.9897 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7067 -142.7215 -161.4037 9.5801 17.1084 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -1081.75727217 Eh
Zero-point correction 0.494120 Eh
Thermal correction to Energy 0.518713 Eh
Thermal correction to Enthalpy 0.519657 Eh
Thermal correction to Gibbs Free Energy 0.441847 Eh
Sum of electronic and zero-point Energies -1081.263152 Eh
Sum of electronic and thermal Energies -1081.238559 Eh
Sum of electronic and thermal Enthalpies -1081.237615 Eh
Sum of electronic and thermal Free Energies -1081.315425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4907 -2.2221 -2.0032 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7280 -143.0268 -161.6258 -9.8679 17.5550 -2.7073

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