GENERAL INFO

Title: 000183721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113145
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: -1339.72308794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6623 -2.7568 -0.5312 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2075 -91.0108 -83.4453 1.0069 5.2663 1.1610

JOB |

Energies

Energy Value Units
SCF Done: -1339.72307795 Eh
Zero-point correction 0.166482 Eh
Thermal correction to Energy 0.178748 Eh
Thermal correction to Enthalpy 0.179692 Eh
Thermal correction to Gibbs Free Energy 0.127047 Eh
Sum of electronic and zero-point Energies -1339.556596 Eh
Sum of electronic and thermal Energies -1339.544330 Eh
Sum of electronic and thermal Enthalpies -1339.543386 Eh
Sum of electronic and thermal Free Energies -1339.596031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3878 2.8509 -1.0693 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7128 -89.9296 -83.7897 0.4886 -5.6133 -0.1596

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