GENERAL INFO

Title: 000029436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3
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: -657.163782283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4564 0.0742 -2.7219 3.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7768 -87.9041 -87.5359 -1.3933 0.0424 1.2604

JOB |

Energies

Energy Value Units
SCF Done: -657.163788493 Eh
Zero-point correction 0.315378 Eh
Thermal correction to Energy 0.332017 Eh
Thermal correction to Enthalpy 0.332961 Eh
Thermal correction to Gibbs Free Energy 0.272245 Eh
Sum of electronic and zero-point Energies -656.848411 Eh
Sum of electronic and thermal Energies -656.831772 Eh
Sum of electronic and thermal Enthalpies -656.830828 Eh
Sum of electronic and thermal Free Energies -656.891543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4891 0.0971 -2.6915 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9395 -87.9222 -87.4931 -1.3714 -0.0653 1.2795

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