GENERAL INFO

Title: 000227067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl4N
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: -2201.95376181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0950 2.7158 -1.9819 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7068 -97.6290 -105.2294 1.6656 -4.3090 -1.4689

JOB |

Energies

Energy Value Units
SCF Done: -2201.95373631 Eh
Zero-point correction 0.110266 Eh
Thermal correction to Energy 0.122718 Eh
Thermal correction to Enthalpy 0.123662 Eh
Thermal correction to Gibbs Free Energy 0.070327 Eh
Sum of electronic and zero-point Energies -2201.843470 Eh
Sum of electronic and thermal Energies -2201.831019 Eh
Sum of electronic and thermal Enthalpies -2201.830074 Eh
Sum of electronic and thermal Free Energies -2201.883409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9225 -3.2016 -1.3212 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1591 -96.4244 -108.8885 1.7719 7.1528 -2.9743

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