GENERAL INFO

Title: 000251156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O2
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: -583.229229961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -3.4743 0.2797 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1295 -89.6906 -78.6258 4.1378 -0.3016 0.8623

JOB |

Energies

Energy Value Units
SCF Done: -583.229222989 Eh
Zero-point correction 0.332617 Eh
Thermal correction to Energy 0.350328 Eh
Thermal correction to Enthalpy 0.351272 Eh
Thermal correction to Gibbs Free Energy 0.285014 Eh
Sum of electronic and zero-point Energies -582.896606 Eh
Sum of electronic and thermal Energies -582.878895 Eh
Sum of electronic and thermal Enthalpies -582.877951 Eh
Sum of electronic and thermal Free Energies -582.944209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 -0.6766 -3.4194 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0880 -79.0246 -89.6895 -0.8542 -4.0666 -2.2766

Report data Creative Commons License
This HTML file Creative Commons License