GENERAL INFO

Title: 000183723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1339.71892840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 1.2255 -2.4838 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8871 -89.0861 -90.0487 9.5070 4.1730 0.5312

JOB |

Energies

Energy Value Units
SCF Done: -1339.71890220 Eh
Zero-point correction 0.166470 Eh
Thermal correction to Energy 0.178713 Eh
Thermal correction to Enthalpy 0.179657 Eh
Thermal correction to Gibbs Free Energy 0.127196 Eh
Sum of electronic and zero-point Energies -1339.552432 Eh
Sum of electronic and thermal Energies -1339.540189 Eh
Sum of electronic and thermal Enthalpies -1339.539245 Eh
Sum of electronic and thermal Free Energies -1339.591706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2717 -1.3157 2.4247 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1478 -85.5794 -87.7010 -10.9039 -5.2257 1.9259

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