GENERAL INFO

Title: 000151014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.063582629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5371 -1.3849 0.4065 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5583 -114.0804 -107.7467 -10.2016 2.3196 1.9745

JOB |

Energies

Energy Value Units
SCF Done: -739.063577868 Eh
Zero-point correction 0.421926 Eh
Thermal correction to Energy 0.444480 Eh
Thermal correction to Enthalpy 0.445424 Eh
Thermal correction to Gibbs Free Energy 0.363326 Eh
Sum of electronic and zero-point Energies -738.641652 Eh
Sum of electronic and thermal Energies -738.619098 Eh
Sum of electronic and thermal Enthalpies -738.618154 Eh
Sum of electronic and thermal Free Energies -738.700252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5361 -1.3890 -0.3935 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6608 -114.1281 -107.7316 10.3626 2.2740 -1.9676

Report data Creative Commons License
This HTML file Creative Commons License