GENERAL INFO

Title: 000136701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69384
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: -696.085562776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.5880 -2.5974 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2328 -51.9325 -55.4029 -0.2770 -0.0797 1.7719

JOB |

Energies

Energy Value Units
SCF Done: -696.085550339 Eh
Zero-point correction 0.176176 Eh
Thermal correction to Energy 0.185688 Eh
Thermal correction to Enthalpy 0.186632 Eh
Thermal correction to Gibbs Free Energy 0.142368 Eh
Sum of electronic and zero-point Energies -695.909375 Eh
Sum of electronic and thermal Energies -695.899862 Eh
Sum of electronic and thermal Enthalpies -695.898918 Eh
Sum of electronic and thermal Free Energies -695.943182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -2.3438 1.2650 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2537 -54.6555 -51.4336 0.1177 0.2596 1.0071

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