GENERAL INFO

Title: 000143639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77805
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: -429.585297916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -0.2936 0.3885 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0825 -65.5154 -63.9868 3.0844 1.9450 1.6085

JOB |

Energies

Energy Value Units
SCF Done: -429.585350386 Eh
Zero-point correction 0.273005 Eh
Thermal correction to Energy 0.286772 Eh
Thermal correction to Enthalpy 0.287716 Eh
Thermal correction to Gibbs Free Energy 0.232437 Eh
Sum of electronic and zero-point Energies -429.312346 Eh
Sum of electronic and thermal Energies -429.298578 Eh
Sum of electronic and thermal Enthalpies -429.297634 Eh
Sum of electronic and thermal Free Energies -429.352914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 -0.2732 -0.3431 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0948 -65.5124 -63.9729 -3.0486 2.1379 -1.5421

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