GENERAL INFO

Title: 000230271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl5N2
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: -2717.83842258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0585 -0.1559 0.1311 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3866 -125.3347 -121.0582 5.9723 -0.1654 -0.0843

JOB |

Energies

Energy Value Units
SCF Done: -2717.83842745 Eh
Zero-point correction 0.139514 Eh
Thermal correction to Energy 0.155357 Eh
Thermal correction to Enthalpy 0.156301 Eh
Thermal correction to Gibbs Free Energy 0.095173 Eh
Sum of electronic and zero-point Energies -2717.698914 Eh
Sum of electronic and thermal Energies -2717.683070 Eh
Sum of electronic and thermal Enthalpies -2717.682126 Eh
Sum of electronic and thermal Free Energies -2717.743255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0590 -0.1901 0.0089 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8084 -125.2573 -121.0674 5.8580 -0.0246 -0.0355

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