GENERAL INFO

Title: 000127230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1263.61160526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 2.8181 -0.8896 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3653 -71.5776 -72.2133 -0.5258 1.4840 4.9397

JOB |

Energies

Energy Value Units
SCF Done: -1263.61164042 Eh
Zero-point correction 0.157560 Eh
Thermal correction to Energy 0.168575 Eh
Thermal correction to Enthalpy 0.169519 Eh
Thermal correction to Gibbs Free Energy 0.118138 Eh
Sum of electronic and zero-point Energies -1263.454080 Eh
Sum of electronic and thermal Energies -1263.443065 Eh
Sum of electronic and thermal Enthalpies -1263.442121 Eh
Sum of electronic and thermal Free Energies -1263.493503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 -2.8972 0.5360 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7945 -70.9669 -70.9056 0.0961 -1.1252 4.4883

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