GENERAL INFO

Title: 000198578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 6 N 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: -3043.43775832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2956 -2.4972 0.3388 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5175 -117.3760 -115.7051 4.3604 -0.5165 0.0837

JOB |

Energies

Energy Value Units
SCF Done: -3043.43774387 Eh
Zero-point correction 0.057161 Eh
Thermal correction to Energy 0.070438 Eh
Thermal correction to Enthalpy 0.071383 Eh
Thermal correction to Gibbs Free Energy 0.013686 Eh
Sum of electronic and zero-point Energies -3043.380583 Eh
Sum of electronic and thermal Energies -3043.367305 Eh
Sum of electronic and thermal Enthalpies -3043.366361 Eh
Sum of electronic and thermal Free Energies -3043.424058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.4706 -0.0348 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8280 -117.1514 -115.7097 4.3895 -0.0916 -0.0489

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