GENERAL INFO

Title: 000236132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl4N
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: -2281.71373713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6186 0.0030 -0.0017 1.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8396 -136.3631 -116.3470 -0.0173 -0.0034 0.5356

JOB |

Energies

Energy Value Units
SCF Done: -2281.71371791 Eh
Zero-point correction 0.190307 Eh
Thermal correction to Energy 0.206313 Eh
Thermal correction to Enthalpy 0.207258 Eh
Thermal correction to Gibbs Free Energy 0.143325 Eh
Sum of electronic and zero-point Energies -2281.523411 Eh
Sum of electronic and thermal Energies -2281.507405 Eh
Sum of electronic and thermal Enthalpies -2281.506460 Eh
Sum of electronic and thermal Free Energies -2281.570393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6189 0.0007 -0.0005 1.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1037 -136.3775 -116.3323 -0.0026 0.0024 0.0160

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