GENERAL INFO

Title: 000256767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4N2O2
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: -2637.08590074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 4.9703 -0.0164 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0660 -157.0246 -151.7994 0.0007 -0.4115 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -2637.08593835 Eh
Zero-point correction 0.192147 Eh
Thermal correction to Energy 0.211879 Eh
Thermal correction to Enthalpy 0.212824 Eh
Thermal correction to Gibbs Free Energy 0.139616 Eh
Sum of electronic and zero-point Energies -2636.893791 Eh
Sum of electronic and thermal Energies -2636.874059 Eh
Sum of electronic and thermal Enthalpies -2636.873115 Eh
Sum of electronic and thermal Free Energies -2636.946322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -4.9703 0.0029 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0387 -153.4814 -151.8250 0.0028 -0.9621 -0.0090

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