GENERAL INFO

Title: 000089888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57733
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: -1221.99029258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.1738 0.0003 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4067 -61.7782 -68.4822 0.0002 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1221.99029258 Eh
Zero-point correction 0.084664 Eh
Thermal correction to Energy 0.092800 Eh
Thermal correction to Enthalpy 0.093744 Eh
Thermal correction to Gibbs Free Energy 0.051089 Eh
Sum of electronic and zero-point Energies -1221.905629 Eh
Sum of electronic and thermal Energies -1221.897493 Eh
Sum of electronic and thermal Enthalpies -1221.896549 Eh
Sum of electronic and thermal Free Energies -1221.939204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1738 -0.0003 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4067 -63.4611 -68.4822 0.0000 0.0000 -0.0001

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