GENERAL INFO

Title: 000071808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3 N 2 O 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: -1796.00298647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6018 0.3882 2.6333 4.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3709 -84.7021 -84.1899 -2.4124 -9.7223 2.6778

JOB |

Energies

Energy Value Units
SCF Done: -1796.00302369 Eh
Zero-point correction 0.120189 Eh
Thermal correction to Energy 0.133711 Eh
Thermal correction to Enthalpy 0.134655 Eh
Thermal correction to Gibbs Free Energy 0.077552 Eh
Sum of electronic and zero-point Energies -1795.882835 Eh
Sum of electronic and thermal Energies -1795.869313 Eh
Sum of electronic and thermal Enthalpies -1795.868368 Eh
Sum of electronic and thermal Free Energies -1795.925471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6043 -1.3342 2.2989 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4886 -83.0720 -86.4485 -5.7773 9.2837 -1.9390

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