GENERAL INFO

Title: 000223662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl4NO
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: -2278.26785215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 1.7508 1.9964 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9792 -107.9389 -108.9021 6.4726 -5.6078 -0.2576

JOB |

Energies

Energy Value Units
SCF Done: -2278.26786472 Eh
Zero-point correction 0.133601 Eh
Thermal correction to Energy 0.148382 Eh
Thermal correction to Enthalpy 0.149326 Eh
Thermal correction to Gibbs Free Energy 0.090973 Eh
Sum of electronic and zero-point Energies -2278.134264 Eh
Sum of electronic and thermal Energies -2278.119483 Eh
Sum of electronic and thermal Enthalpies -2278.118539 Eh
Sum of electronic and thermal Free Energies -2278.176891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4339 -1.7997 1.9715 2.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5135 -105.9698 -107.7446 7.2909 4.7432 0.5399

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