GENERAL INFO

Title: 000145036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.554247684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9081 0.3112 1.7799 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0919 -67.4418 -73.9756 -1.9589 -5.6788 -0.6650

JOB |

Energies

Energy Value Units
SCF Done: -503.554228590 Eh
Zero-point correction 0.253492 Eh
Thermal correction to Energy 0.267137 Eh
Thermal correction to Enthalpy 0.268081 Eh
Thermal correction to Gibbs Free Energy 0.213526 Eh
Sum of electronic and zero-point Energies -503.300736 Eh
Sum of electronic and thermal Energies -503.287092 Eh
Sum of electronic and thermal Enthalpies -503.286147 Eh
Sum of electronic and thermal Free Energies -503.340703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8817 0.5959 1.7196 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8641 -68.4441 -73.4757 -1.7125 -5.8217 -2.1882

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