GENERAL INFO

Title: 000136448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69607
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: -387.884294391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.2864 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0053 -55.2138 -55.0815 -0.4849 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.884289159 Eh
Zero-point correction 0.198084 Eh
Thermal correction to Energy 0.209579 Eh
Thermal correction to Enthalpy 0.210523 Eh
Thermal correction to Gibbs Free Energy 0.159871 Eh
Sum of electronic and zero-point Energies -387.686205 Eh
Sum of electronic and thermal Energies -387.674710 Eh
Sum of electronic and thermal Enthalpies -387.673766 Eh
Sum of electronic and thermal Free Energies -387.724418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.2863 1.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0204 -55.1989 -55.0554 -0.4880 0.0000 0.0000

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