GENERAL INFO

Title: 000186316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 5 N 1 O 2
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: -2850.94705642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3936 0.0077 -0.0016 1.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9651 -130.0615 -133.4654 0.1316 0.0047 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2850.94705727 Eh
Zero-point correction 0.137005 Eh
Thermal correction to Energy 0.153572 Eh
Thermal correction to Enthalpy 0.154516 Eh
Thermal correction to Gibbs Free Energy 0.089728 Eh
Sum of electronic and zero-point Energies -2850.810052 Eh
Sum of electronic and thermal Energies -2850.793485 Eh
Sum of electronic and thermal Enthalpies -2850.792541 Eh
Sum of electronic and thermal Free Energies -2850.857329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3936 0.0116 -0.0016 1.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9061 -130.0670 -133.4654 0.4756 0.0046 -0.0016

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