GENERAL INFO

Title: 000231391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140123
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: -657.154047747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -1.0356 0.3395 1.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4302 -82.1328 -89.3572 -4.8523 1.7907 -5.6517

JOB |

Energies

Energy Value Units
SCF Done: -657.154053769 Eh
Zero-point correction 0.315177 Eh
Thermal correction to Energy 0.332443 Eh
Thermal correction to Enthalpy 0.333387 Eh
Thermal correction to Gibbs Free Energy 0.268496 Eh
Sum of electronic and zero-point Energies -656.838876 Eh
Sum of electronic and thermal Energies -656.821611 Eh
Sum of electronic and thermal Enthalpies -656.820667 Eh
Sum of electronic and thermal Free Energies -656.885558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 1.0892 0.0326 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2660 -79.9416 -91.8609 -5.2980 -0.1860 2.6462

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