GENERAL INFO

Title: 000137652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70834
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: -1221.99303572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0981 0.0273 -0.0006 7.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9911 -65.9061 -68.5300 0.0345 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1221.99303582 Eh
Zero-point correction 0.084179 Eh
Thermal correction to Energy 0.092434 Eh
Thermal correction to Enthalpy 0.093378 Eh
Thermal correction to Gibbs Free Energy 0.050402 Eh
Sum of electronic and zero-point Energies -1221.908857 Eh
Sum of electronic and thermal Energies -1221.900602 Eh
Sum of electronic and thermal Enthalpies -1221.899658 Eh
Sum of electronic and thermal Free Energies -1221.942634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -7.0982 0.0006 7.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9062 -52.7437 -68.5300 0.0010 0.0000 -0.0013

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