GENERAL INFO

Title: 000013607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -349.881438107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 1.2696 0.9906 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7964 -51.4947 -50.6325 3.2404 2.3083 -0.5291

JOB |

Energies

Energy Value Units
SCF Done: -349.881416747 Eh
Zero-point correction 0.198220 Eh
Thermal correction to Energy 0.206819 Eh
Thermal correction to Enthalpy 0.207763 Eh
Thermal correction to Gibbs Free Energy 0.165214 Eh
Sum of electronic and zero-point Energies -349.683197 Eh
Sum of electronic and thermal Energies -349.674598 Eh
Sum of electronic and thermal Enthalpies -349.673654 Eh
Sum of electronic and thermal Free Energies -349.716203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 1.2506 1.0204 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7118 -51.5617 -50.7246 3.1748 2.3161 -0.6287

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