GENERAL INFO

Title: 000079471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51330
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: -1221.97447488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 4.5131 0.0006 4.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8780 -62.5564 -65.4328 1.2684 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1221.97445013 Eh
Zero-point correction 0.082208 Eh
Thermal correction to Energy 0.089919 Eh
Thermal correction to Enthalpy 0.090864 Eh
Thermal correction to Gibbs Free Energy 0.048597 Eh
Sum of electronic and zero-point Energies -1221.892242 Eh
Sum of electronic and thermal Energies -1221.884531 Eh
Sum of electronic and thermal Enthalpies -1221.883587 Eh
Sum of electronic and thermal Free Energies -1221.925853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8332 4.1548 0.0002 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0180 -61.0014 -65.4327 3.3929 0.0001 0.0008

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