GENERAL INFO

Title: 000083608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 3 N 1 O 1
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: -1626.32385661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0663 0.5929 -4.6115 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0554 -70.9117 -65.6751 4.6058 4.1222 4.1708

JOB |

Energies

Energy Value Units
SCF Done: -1626.32383194 Eh
Zero-point correction 0.072833 Eh
Thermal correction to Energy 0.082069 Eh
Thermal correction to Enthalpy 0.083014 Eh
Thermal correction to Gibbs Free Energy 0.036920 Eh
Sum of electronic and zero-point Energies -1626.250999 Eh
Sum of electronic and thermal Energies -1626.241763 Eh
Sum of electronic and thermal Enthalpies -1626.240818 Eh
Sum of electronic and thermal Free Energies -1626.286912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 1.4112 -3.8874 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4320 -60.4780 -69.4783 6.5740 -0.2703 -3.8860

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