GENERAL INFO

Title: 000032999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22100
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: -387.909995452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 -1.0737 -0.5398 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6833 -57.2020 -55.0351 -3.7920 -3.3809 1.1244

JOB |

Energies

Energy Value Units
SCF Done: -387.909999036 Eh
Zero-point correction 0.199314 Eh
Thermal correction to Energy 0.210837 Eh
Thermal correction to Enthalpy 0.211781 Eh
Thermal correction to Gibbs Free Energy 0.160323 Eh
Sum of electronic and zero-point Energies -387.710685 Eh
Sum of electronic and thermal Energies -387.699162 Eh
Sum of electronic and thermal Enthalpies -387.698218 Eh
Sum of electronic and thermal Free Energies -387.749676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2319 1.0299 0.6666 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5070 -57.5526 -54.8068 3.7657 3.9770 0.7707

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