GENERAL INFO

Title: 000103024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1082.94909566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 2.1987 -2.2322 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7765 -147.4118 -155.2955 5.7952 4.7208 -1.4811

JOB |

Energies

Energy Value Units
SCF Done: -1082.94906343 Eh
Zero-point correction 0.514917 Eh
Thermal correction to Energy 0.540133 Eh
Thermal correction to Enthalpy 0.541077 Eh
Thermal correction to Gibbs Free Energy 0.462772 Eh
Sum of electronic and zero-point Energies -1082.434147 Eh
Sum of electronic and thermal Energies -1082.408931 Eh
Sum of electronic and thermal Enthalpies -1082.407987 Eh
Sum of electronic and thermal Free Energies -1082.486292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4026 2.1850 -2.2149 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7264 -147.3846 -155.0454 6.3164 4.5858 -1.7025

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