GENERAL INFO

Title: 000013166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10235
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: -387.860197120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2648 -0.7041 -0.9563 2.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5935 -48.0208 -56.8279 1.3427 -2.0899 2.9550

JOB |

Energies

Energy Value Units
SCF Done: -387.860202294 Eh
Zero-point correction 0.197981 Eh
Thermal correction to Energy 0.209802 Eh
Thermal correction to Enthalpy 0.210746 Eh
Thermal correction to Gibbs Free Energy 0.159467 Eh
Sum of electronic and zero-point Energies -387.662221 Eh
Sum of electronic and thermal Energies -387.650400 Eh
Sum of electronic and thermal Enthalpies -387.649456 Eh
Sum of electronic and thermal Free Energies -387.700736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 -0.7647 0.9612 2.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3160 -48.0710 -56.8377 -0.5346 -2.3359 -2.8300

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