GENERAL INFO

Title: 000117162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.275030513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 -0.2045 -2.9018 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0986 -97.7133 -102.0038 -0.9715 -3.6613 1.7957

JOB |

Energies

Energy Value Units
SCF Done: -660.275020394 Eh
Zero-point correction 0.352083 Eh
Thermal correction to Energy 0.369961 Eh
Thermal correction to Enthalpy 0.370905 Eh
Thermal correction to Gibbs Free Energy 0.306703 Eh
Sum of electronic and zero-point Energies -659.922938 Eh
Sum of electronic and thermal Energies -659.905060 Eh
Sum of electronic and thermal Enthalpies -659.904116 Eh
Sum of electronic and thermal Free Energies -659.968318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 0.3162 2.9017 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3544 -97.5102 -102.1886 1.1750 3.6219 1.8115

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