GENERAL INFO

Title: 000251217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.245516017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1851 2.6335 -0.0907 2.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2448 -96.8139 -104.6861 5.0306 5.1620 -2.8225

JOB |

Energies

Energy Value Units
SCF Done: -733.245504140 Eh
Zero-point correction 0.323472 Eh
Thermal correction to Energy 0.343405 Eh
Thermal correction to Enthalpy 0.344349 Eh
Thermal correction to Gibbs Free Energy 0.270845 Eh
Sum of electronic and zero-point Energies -732.922032 Eh
Sum of electronic and thermal Energies -732.902099 Eh
Sum of electronic and thermal Enthalpies -732.901155 Eh
Sum of electronic and thermal Free Energies -732.974660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1465 2.6061 0.4036 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6479 -99.1790 -104.3036 -5.2256 3.2945 3.7765

Report data Creative Commons License
This HTML file Creative Commons License