GENERAL INFO

Title: 000104763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109162
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: -660.286265723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 1.5484 -0.4453 1.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9031 -102.0786 -99.0771 2.6044 0.0528 1.8183

JOB |

Energies

Energy Value Units
SCF Done: -660.286278113 Eh
Zero-point correction 0.356073 Eh
Thermal correction to Energy 0.371663 Eh
Thermal correction to Enthalpy 0.372608 Eh
Thermal correction to Gibbs Free Energy 0.315993 Eh
Sum of electronic and zero-point Energies -659.930205 Eh
Sum of electronic and thermal Energies -659.914615 Eh
Sum of electronic and thermal Enthalpies -659.913671 Eh
Sum of electronic and thermal Free Energies -659.970285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 1.5375 -0.5010 1.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8933 -102.1166 -99.1633 2.5465 0.1821 1.9659

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