GENERAL INFO

Title: 000182047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 4 N 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: -2355.44299142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9041 4.3479 1.6874 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1201 -115.3741 -125.2872 3.8063 -2.1905 3.6833

JOB |

Energies

Energy Value Units
SCF Done: -2355.44296166 Eh
Zero-point correction 0.156037 Eh
Thermal correction to Energy 0.171894 Eh
Thermal correction to Enthalpy 0.172839 Eh
Thermal correction to Gibbs Free Energy 0.110974 Eh
Sum of electronic and zero-point Energies -2355.286924 Eh
Sum of electronic and thermal Energies -2355.271067 Eh
Sum of electronic and thermal Enthalpies -2355.270123 Eh
Sum of electronic and thermal Free Energies -2355.331987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8302 -4.6265 0.6894 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8849 -111.5947 -126.2761 -2.5410 4.4216 -2.3892

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