GENERAL INFO

Title: 000090960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60340
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: -503.555358525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 0.7779 -0.9884 1.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8387 -68.4817 -73.6369 1.3189 0.4894 2.1772

JOB |

Energies

Energy Value Units
SCF Done: -503.555303264 Eh
Zero-point correction 0.253655 Eh
Thermal correction to Energy 0.266809 Eh
Thermal correction to Enthalpy 0.267753 Eh
Thermal correction to Gibbs Free Energy 0.214267 Eh
Sum of electronic and zero-point Energies -503.301648 Eh
Sum of electronic and thermal Energies -503.288495 Eh
Sum of electronic and thermal Enthalpies -503.287550 Eh
Sum of electronic and thermal Free Energies -503.341037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 0.9150 -0.8655 1.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8702 -69.2622 -72.7690 1.1473 0.8794 2.8704

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