GENERAL INFO

Title: 000140018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -1144.65498013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 4.7654 -0.0009 4.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3901 -48.1694 -55.1674 -5.1158 0.0017 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1144.65498530 Eh
Zero-point correction 0.050856 Eh
Thermal correction to Energy 0.056959 Eh
Thermal correction to Enthalpy 0.057903 Eh
Thermal correction to Gibbs Free Energy 0.019550 Eh
Sum of electronic and zero-point Energies -1144.604130 Eh
Sum of electronic and thermal Energies -1144.598026 Eh
Sum of electronic and thermal Enthalpies -1144.597082 Eh
Sum of electronic and thermal Free Energies -1144.635436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3291 2.0101 0.0009 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4692 -48.2023 -55.1674 -7.8439 -0.0006 0.0024

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