GENERAL INFO

Title: 000083161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 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: -1261.20229180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3172 -0.5992 -0.3104 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2233 -67.3807 -73.7076 3.7342 0.6818 0.2127

JOB |

Energies

Energy Value Units
SCF Done: -1261.20229254 Eh
Zero-point correction 0.111885 Eh
Thermal correction to Energy 0.121935 Eh
Thermal correction to Enthalpy 0.122879 Eh
Thermal correction to Gibbs Free Energy 0.075857 Eh
Sum of electronic and zero-point Energies -1261.090407 Eh
Sum of electronic and thermal Energies -1261.080357 Eh
Sum of electronic and thermal Enthalpies -1261.079413 Eh
Sum of electronic and thermal Free Energies -1261.126436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3242 0.6053 0.0359 6.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9993 -67.4940 -73.7461 -3.4114 -0.1302 0.0285

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