GENERAL INFO

Title: 000170949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.466467987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 -0.5391 1.7326 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8381 -109.4538 -100.2473 0.8125 3.8995 0.8111

JOB |

Energies

Energy Value Units
SCF Done: -735.466461602 Eh
Zero-point correction 0.355658 Eh
Thermal correction to Energy 0.374841 Eh
Thermal correction to Enthalpy 0.375785 Eh
Thermal correction to Gibbs Free Energy 0.306559 Eh
Sum of electronic and zero-point Energies -735.110804 Eh
Sum of electronic and thermal Energies -735.091621 Eh
Sum of electronic and thermal Enthalpies -735.090677 Eh
Sum of electronic and thermal Free Energies -735.159903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1638 -0.6966 -1.6759 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8300 -104.8265 -104.9820 -3.0634 -2.4586 4.7235

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