GENERAL INFO

Title: 000182645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113839
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: -660.278516131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 0.9133 -1.6798 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8218 -98.0161 -98.4527 1.9325 -4.7060 1.4348

JOB |

Energies

Energy Value Units
SCF Done: -660.278482075 Eh
Zero-point correction 0.353787 Eh
Thermal correction to Energy 0.370788 Eh
Thermal correction to Enthalpy 0.371733 Eh
Thermal correction to Gibbs Free Energy 0.310377 Eh
Sum of electronic and zero-point Energies -659.924695 Eh
Sum of electronic and thermal Energies -659.907694 Eh
Sum of electronic and thermal Enthalpies -659.906750 Eh
Sum of electronic and thermal Free Energies -659.968105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9389 1.1730 1.5019 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8106 -98.4984 -97.8873 -2.6331 -4.2331 -1.3918

Report data Creative Commons License
This HTML file Creative Commons License