GENERAL INFO

Title: 000029363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 4 N 4
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: -2403.52766827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5281 -3.9226 0.3510 4.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3618 -120.1111 -125.4264 6.3629 -0.2196 -0.4709

JOB |

Energies

Energy Value Units
SCF Done: -2403.52762760 Eh
Zero-point correction 0.120632 Eh
Thermal correction to Energy 0.135618 Eh
Thermal correction to Enthalpy 0.136562 Eh
Thermal correction to Gibbs Free Energy 0.075639 Eh
Sum of electronic and zero-point Energies -2403.406995 Eh
Sum of electronic and thermal Energies -2403.392010 Eh
Sum of electronic and thermal Enthalpies -2403.391065 Eh
Sum of electronic and thermal Free Energies -2403.451988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 -4.0139 -0.0157 4.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1674 -117.4034 -125.4621 5.0217 0.0118 0.0721

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