GENERAL INFO

Title: 000074508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1221.97169483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8663 2.4303 0.0010 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3466 -68.0340 -65.3877 -4.7155 -0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1221.97163313 Eh
Zero-point correction 0.082572 Eh
Thermal correction to Energy 0.090938 Eh
Thermal correction to Enthalpy 0.091882 Eh
Thermal correction to Gibbs Free Energy 0.048299 Eh
Sum of electronic and zero-point Energies -1221.889061 Eh
Sum of electronic and thermal Energies -1221.880696 Eh
Sum of electronic and thermal Enthalpies -1221.879751 Eh
Sum of electronic and thermal Free Energies -1221.923334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6495 2.7452 0.0010 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5866 -65.6798 -65.3875 -6.0345 0.0004 0.0013

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