GENERAL INFO

Title: 000017153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 2 N 1
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: -1166.68673053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7862 0.0000 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3734 -61.4069 -61.1466 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1166.68673052 Eh
Zero-point correction 0.067426 Eh
Thermal correction to Energy 0.074261 Eh
Thermal correction to Enthalpy 0.075205 Eh
Thermal correction to Gibbs Free Energy 0.035107 Eh
Sum of electronic and zero-point Energies -1166.619304 Eh
Sum of electronic and thermal Energies -1166.612469 Eh
Sum of electronic and thermal Enthalpies -1166.611525 Eh
Sum of electronic and thermal Free Energies -1166.651624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7862 0.0000 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3734 -61.8954 -61.1466 -0.0001 -0.0001 0.0000

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