GENERAL INFO

Title: 000140019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 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: -685.281934408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0188 -3.0715 0.0002 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2347 -33.7970 -43.7270 3.5422 -0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -685.281937886 Eh
Zero-point correction 0.060249 Eh
Thermal correction to Energy 0.065163 Eh
Thermal correction to Enthalpy 0.066107 Eh
Thermal correction to Gibbs Free Energy 0.031341 Eh
Sum of electronic and zero-point Energies -685.221689 Eh
Sum of electronic and thermal Energies -685.216775 Eh
Sum of electronic and thermal Enthalpies -685.215830 Eh
Sum of electronic and thermal Free Energies -685.250597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8646 -3.1184 0.0002 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6511 -34.4413 -43.7270 5.6210 -0.0008 -0.0007

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