GENERAL INFO

Title: 000109154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85536
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: -660.276914718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3126 -2.1581 1.6632 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1665 -101.9978 -98.7610 9.8154 -10.0300 4.7183

JOB |

Energies

Energy Value Units
SCF Done: -660.276906885 Eh
Zero-point correction 0.350110 Eh
Thermal correction to Energy 0.369089 Eh
Thermal correction to Enthalpy 0.370033 Eh
Thermal correction to Gibbs Free Energy 0.298999 Eh
Sum of electronic and zero-point Energies -659.926797 Eh
Sum of electronic and thermal Energies -659.907818 Eh
Sum of electronic and thermal Enthalpies -659.906874 Eh
Sum of electronic and thermal Free Energies -659.977908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2179 2.1255 -1.7193 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2373 -102.4235 -99.1940 -9.2874 10.0370 5.1953

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