GENERAL INFO

Title: 000222266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O3
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: -657.194932850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3896 0.0000 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5666 -94.6724 -85.0778 0.0003 0.0247 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -657.194932894 Eh
Zero-point correction 0.314881 Eh
Thermal correction to Energy 0.332434 Eh
Thermal correction to Enthalpy 0.333378 Eh
Thermal correction to Gibbs Free Energy 0.265873 Eh
Sum of electronic and zero-point Energies -656.880052 Eh
Sum of electronic and thermal Energies -656.862499 Eh
Sum of electronic and thermal Enthalpies -656.861555 Eh
Sum of electronic and thermal Free Energies -656.929060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3896 0.0000 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5666 -94.6789 -85.0778 0.0000 -0.0068 0.0002

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