GENERAL INFO

Title: 000103747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 1
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: -429.575647028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -1.8338 -0.8782 2.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4653 -71.0350 -65.5885 -6.0692 -4.0430 -1.4826

JOB |

Energies

Energy Value Units
SCF Done: -429.575627514 Eh
Zero-point correction 0.273344 Eh
Thermal correction to Energy 0.286885 Eh
Thermal correction to Enthalpy 0.287829 Eh
Thermal correction to Gibbs Free Energy 0.234137 Eh
Sum of electronic and zero-point Energies -429.302284 Eh
Sum of electronic and thermal Energies -429.288743 Eh
Sum of electronic and thermal Enthalpies -429.287799 Eh
Sum of electronic and thermal Free Energies -429.341490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 1.8312 0.8673 2.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7390 -70.7272 -65.6393 6.2477 4.0437 -1.3900

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