GENERAL INFO

Title: 000221288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.038474095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 3.6488 -0.8600 4.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5420 -87.0149 -83.6624 7.4771 -4.0640 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -582.038427126 Eh
Zero-point correction 0.309871 Eh
Thermal correction to Energy 0.326796 Eh
Thermal correction to Enthalpy 0.327740 Eh
Thermal correction to Gibbs Free Energy 0.263714 Eh
Sum of electronic and zero-point Energies -581.728556 Eh
Sum of electronic and thermal Energies -581.711631 Eh
Sum of electronic and thermal Enthalpies -581.710687 Eh
Sum of electronic and thermal Free Energies -581.774713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6081 3.6177 -0.8672 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1804 -87.5837 -82.4445 7.9507 -4.7889 0.5746

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