GENERAL INFO

Title: 000143809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77668
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: -387.890239424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2161 1.4631 -0.3404 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8915 -54.5094 -59.3549 -1.4673 1.3758 -1.2059

JOB |

Energies

Energy Value Units
SCF Done: -387.890237207 Eh
Zero-point correction 0.197886 Eh
Thermal correction to Energy 0.209527 Eh
Thermal correction to Enthalpy 0.210471 Eh
Thermal correction to Gibbs Free Energy 0.160149 Eh
Sum of electronic and zero-point Energies -387.692351 Eh
Sum of electronic and thermal Energies -387.680711 Eh
Sum of electronic and thermal Enthalpies -387.679766 Eh
Sum of electronic and thermal Free Energies -387.730088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2101 1.4643 0.3389 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9030 -54.6805 -59.3703 1.5193 1.4219 1.1392

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