GENERAL INFO

Title: 000108786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 3
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: -811.813121931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7568 -0.1151 2.3269 2.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4105 -108.5137 -109.8022 7.2405 5.6114 -2.3272

JOB |

Energies

Energy Value Units
SCF Done: -811.813123074 Eh
Zero-point correction 0.383891 Eh
Thermal correction to Energy 0.402701 Eh
Thermal correction to Enthalpy 0.403645 Eh
Thermal correction to Gibbs Free Energy 0.339426 Eh
Sum of electronic and zero-point Energies -811.429232 Eh
Sum of electronic and thermal Energies -811.410422 Eh
Sum of electronic and thermal Enthalpies -811.409478 Eh
Sum of electronic and thermal Free Energies -811.473697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6709 0.0121 -2.3918 2.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4933 -109.1873 -110.0983 -7.5013 5.4893 2.8574

Report data Creative Commons License
This HTML file Creative Commons License