GENERAL INFO

Title: 000015475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12405
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: -387.930368441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1061 -2.8797 0.2907 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3324 -58.5575 -56.2324 9.1472 -2.9354 -0.5756

JOB |

Energies

Energy Value Units
SCF Done: -387.930368214 Eh
Zero-point correction 0.198942 Eh
Thermal correction to Energy 0.210578 Eh
Thermal correction to Enthalpy 0.211522 Eh
Thermal correction to Gibbs Free Energy 0.160039 Eh
Sum of electronic and zero-point Energies -387.731426 Eh
Sum of electronic and thermal Energies -387.719790 Eh
Sum of electronic and thermal Enthalpies -387.718846 Eh
Sum of electronic and thermal Free Energies -387.770330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 -2.9125 0.2429 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5826 -58.9546 -56.1832 9.5106 -2.9134 -0.6108

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