GENERAL INFO

Title: 000079506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51298
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: -387.953202251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5186 0.4178 1.2044 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5365 -54.1308 -54.9297 1.3202 3.5919 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -387.953180031 Eh
Zero-point correction 0.203179 Eh
Thermal correction to Energy 0.212710 Eh
Thermal correction to Enthalpy 0.213654 Eh
Thermal correction to Gibbs Free Energy 0.168509 Eh
Sum of electronic and zero-point Energies -387.750001 Eh
Sum of electronic and thermal Energies -387.740470 Eh
Sum of electronic and thermal Enthalpies -387.739526 Eh
Sum of electronic and thermal Free Energies -387.784671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5173 0.4803 1.1850 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1423 -54.1756 -54.8873 1.6314 3.6005 -0.1448

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