GENERAL INFO

Title: 000032012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.882889024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1029 1.6621 0.0307 1.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7440 -57.8741 -56.2713 1.5554 2.1567 -2.7053

JOB |

Energies

Energy Value Units
SCF Done: -387.882886294 Eh
Zero-point correction 0.199044 Eh
Thermal correction to Energy 0.210374 Eh
Thermal correction to Enthalpy 0.211318 Eh
Thermal correction to Gibbs Free Energy 0.160541 Eh
Sum of electronic and zero-point Energies -387.683842 Eh
Sum of electronic and thermal Energies -387.672512 Eh
Sum of electronic and thermal Enthalpies -387.671568 Eh
Sum of electronic and thermal Free Energies -387.722345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 -1.6268 -0.1616 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7518 -57.5541 -56.6960 -1.8022 -1.5157 -2.7430

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