GENERAL INFO

Title: 000027685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18345
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: -1166.68956093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4466 2.2472 0.0001 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2029 -55.0555 -61.1586 -3.2236 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1166.68955284 Eh
Zero-point correction 0.067436 Eh
Thermal correction to Energy 0.074251 Eh
Thermal correction to Enthalpy 0.075195 Eh
Thermal correction to Gibbs Free Energy 0.035172 Eh
Sum of electronic and zero-point Energies -1166.622117 Eh
Sum of electronic and thermal Energies -1166.615302 Eh
Sum of electronic and thermal Enthalpies -1166.614358 Eh
Sum of electronic and thermal Free Energies -1166.654381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4103 2.2702 0.0001 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1163 -55.1632 -61.1586 -3.4183 -0.0001 0.0001

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