GENERAL INFO

Title: 000084202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 1
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: -932.660030933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0800 -0.0001 -0.2168 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0919 -144.4666 -139.3029 0.0294 -3.0286 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -932.660030244 Eh
Zero-point correction 0.511589 Eh
Thermal correction to Energy 0.534228 Eh
Thermal correction to Enthalpy 0.535173 Eh
Thermal correction to Gibbs Free Energy 0.459297 Eh
Sum of electronic and zero-point Energies -932.148442 Eh
Sum of electronic and thermal Energies -932.125802 Eh
Sum of electronic and thermal Enthalpies -932.124858 Eh
Sum of electronic and thermal Free Energies -932.200733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0801 0.0041 -0.2156 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0805 -144.4657 -139.3306 -0.0566 2.9120 -0.0757

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