GENERAL INFO

Title: 000010992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6218
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: -696.078467953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1540 2.0371 -0.7885 2.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3637 -52.6765 -51.8255 6.4901 -2.2614 -0.1530

JOB |

Energies

Energy Value Units
SCF Done: -696.078479583 Eh
Zero-point correction 0.177134 Eh
Thermal correction to Energy 0.186618 Eh
Thermal correction to Enthalpy 0.187563 Eh
Thermal correction to Gibbs Free Energy 0.141282 Eh
Sum of electronic and zero-point Energies -695.901345 Eh
Sum of electronic and thermal Energies -695.891861 Eh
Sum of electronic and thermal Enthalpies -695.890917 Eh
Sum of electronic and thermal Free Energies -695.937197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 2.0399 0.4763 2.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2712 -51.2195 -51.7928 -5.2839 -0.9349 0.6238

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