GENERAL INFO

Title: 000012582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10792
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: -387.925394468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2975 0.4911 0.7557 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2451 -54.3165 -56.0857 -3.9668 -1.2970 -2.1303

JOB |

Energies

Energy Value Units
SCF Done: -387.925389512 Eh
Zero-point correction 0.199718 Eh
Thermal correction to Energy 0.211025 Eh
Thermal correction to Enthalpy 0.211969 Eh
Thermal correction to Gibbs Free Energy 0.161574 Eh
Sum of electronic and zero-point Energies -387.725671 Eh
Sum of electronic and thermal Energies -387.714364 Eh
Sum of electronic and thermal Enthalpies -387.713420 Eh
Sum of electronic and thermal Free Energies -387.763815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2621 0.6929 -0.7972 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6268 -54.8274 -56.0961 4.9584 -1.3633 2.2930

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