GENERAL INFO

Title: 000293267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Cl6N2O2
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: -3478.47760379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3950 -2.2987 -1.9749 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5127 -168.8411 -163.0165 -15.5381 7.8520 -0.8062

JOB |

Energies

Energy Value Units
SCF Done: -3478.47765167 Eh
Zero-point correction 0.137104 Eh
Thermal correction to Energy 0.158786 Eh
Thermal correction to Enthalpy 0.159730 Eh
Thermal correction to Gibbs Free Energy 0.082077 Eh
Sum of electronic and zero-point Energies -3478.340548 Eh
Sum of electronic and thermal Energies -3478.318866 Eh
Sum of electronic and thermal Enthalpies -3478.317922 Eh
Sum of electronic and thermal Free Energies -3478.395574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2983 2.1963 -2.2809 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1358 -170.1162 -163.2070 -16.7447 -5.6533 1.5347

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