GENERAL INFO

Title: 000112846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94286
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: -1221.99104348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6928 4.8655 0.0000 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1898 -62.9625 -68.4688 -1.7967 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1221.99095812 Eh
Zero-point correction 0.084195 Eh
Thermal correction to Energy 0.092417 Eh
Thermal correction to Enthalpy 0.093361 Eh
Thermal correction to Gibbs Free Energy 0.050498 Eh
Sum of electronic and zero-point Energies -1221.906763 Eh
Sum of electronic and thermal Energies -1221.898541 Eh
Sum of electronic and thermal Enthalpies -1221.897597 Eh
Sum of electronic and thermal Free Energies -1221.940460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1554 5.2298 0.0000 6.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1300 -59.6460 -68.4687 -3.3149 0.0001 0.0001

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