GENERAL INFO

Title: 000184162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 4 N 2 O 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: -2334.79071968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9068 0.6792 5.1217 5.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0735 -117.1571 -120.2812 8.6524 -7.8543 2.5842

JOB |

Energies

Energy Value Units
SCF Done: -2334.79072528 Eh
Zero-point correction 0.175692 Eh
Thermal correction to Energy 0.192300 Eh
Thermal correction to Enthalpy 0.193244 Eh
Thermal correction to Gibbs Free Energy 0.126379 Eh
Sum of electronic and zero-point Energies -2334.615034 Eh
Sum of electronic and thermal Energies -2334.598425 Eh
Sum of electronic and thermal Enthalpies -2334.597481 Eh
Sum of electronic and thermal Free Energies -2334.664347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -2.6423 -4.8815 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9453 -115.9398 -116.3915 -9.2058 -1.2196 -1.6604

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