GENERAL INFO

Title: 000237755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl4NO2
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: -2200.09023605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6959 -0.9250 -0.7582 2.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4765 -89.8299 -96.0523 -2.3742 2.1259 4.0583

JOB |

Energies

Energy Value Units
SCF Done: -2200.09028916 Eh
Zero-point correction 0.094507 Eh
Thermal correction to Energy 0.107555 Eh
Thermal correction to Enthalpy 0.108499 Eh
Thermal correction to Gibbs Free Energy 0.052036 Eh
Sum of electronic and zero-point Energies -2199.995782 Eh
Sum of electronic and thermal Energies -2199.982734 Eh
Sum of electronic and thermal Enthalpies -2199.981790 Eh
Sum of electronic and thermal Free Energies -2200.038253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7959 -0.6194 -0.8341 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5193 -97.4009 -89.0745 -0.5871 0.0821 4.2655

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