GENERAL INFO

Title: 000137357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71068
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: -660.272899692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 0.2427 1.1278 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5608 -101.1700 -100.2486 0.3058 5.5610 4.3431

JOB |

Energies

Energy Value Units
SCF Done: -660.272825107 Eh
Zero-point correction 0.353863 Eh
Thermal correction to Energy 0.370701 Eh
Thermal correction to Enthalpy 0.371645 Eh
Thermal correction to Gibbs Free Energy 0.310919 Eh
Sum of electronic and zero-point Energies -659.918962 Eh
Sum of electronic and thermal Energies -659.902124 Eh
Sum of electronic and thermal Enthalpies -659.901180 Eh
Sum of electronic and thermal Free Energies -659.961906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 -0.2993 -1.1474 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3808 -100.0482 -101.7168 -1.4862 -5.0622 4.4857

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