GENERAL INFO

Title: 000142259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 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: -696.083558790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.9780 -1.6230 2.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3225 -54.9520 -52.7394 -0.7669 -0.4041 -1.6710

JOB |

Energies

Energy Value Units
SCF Done: -696.083583300 Eh
Zero-point correction 0.176231 Eh
Thermal correction to Energy 0.185796 Eh
Thermal correction to Enthalpy 0.186740 Eh
Thermal correction to Gibbs Free Energy 0.141949 Eh
Sum of electronic and zero-point Energies -695.907353 Eh
Sum of electronic and thermal Energies -695.897787 Eh
Sum of electronic and thermal Enthalpies -695.896843 Eh
Sum of electronic and thermal Free Energies -695.941635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 -2.3920 -0.8917 2.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3600 -54.5941 -51.7776 -0.8343 -0.0914 -0.2043

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