GENERAL INFO

Title: 000071635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 3 N 1 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: -1701.44752991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8969 1.0717 -1.9030 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6296 -72.3610 -68.7243 3.6386 -7.7352 3.0305

JOB |

Energies

Energy Value Units
SCF Done: -1701.44754182 Eh
Zero-point correction 0.075619 Eh
Thermal correction to Energy 0.086126 Eh
Thermal correction to Enthalpy 0.087070 Eh
Thermal correction to Gibbs Free Energy 0.037903 Eh
Sum of electronic and zero-point Energies -1701.371922 Eh
Sum of electronic and thermal Energies -1701.361416 Eh
Sum of electronic and thermal Enthalpies -1701.360472 Eh
Sum of electronic and thermal Free Energies -1701.409639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 -0.9925 1.9103 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1599 -72.1806 -69.4732 -4.1321 8.8848 3.2898

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