GENERAL INFO

Title: 000103852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83431
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: -735.439571452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 0.7727 -1.1348 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3648 -101.8105 -106.5316 13.5664 -6.6029 2.8302

JOB |

Energies

Energy Value Units
SCF Done: -735.439563350 Eh
Zero-point correction 0.354881 Eh
Thermal correction to Energy 0.374181 Eh
Thermal correction to Enthalpy 0.375125 Eh
Thermal correction to Gibbs Free Energy 0.303592 Eh
Sum of electronic and zero-point Energies -735.084682 Eh
Sum of electronic and thermal Energies -735.065382 Eh
Sum of electronic and thermal Enthalpies -735.064438 Eh
Sum of electronic and thermal Free Energies -735.135971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7993 -0.8759 1.0770 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9488 -102.6209 -106.1312 -14.0631 5.6281 3.1827

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