GENERAL INFO

Title: 000081372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1755.55959864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6169 -6.1812 0.0236 6.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4708 -78.7914 -78.7848 -13.9043 0.0314 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1755.55959538 Eh
Zero-point correction 0.069707 Eh
Thermal correction to Energy 0.079322 Eh
Thermal correction to Enthalpy 0.080267 Eh
Thermal correction to Gibbs Free Energy 0.033565 Eh
Sum of electronic and zero-point Energies -1755.489888 Eh
Sum of electronic and thermal Energies -1755.480273 Eh
Sum of electronic and thermal Enthalpies -1755.479329 Eh
Sum of electronic and thermal Free Energies -1755.526030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6745 -6.1659 -0.0019 6.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3485 -81.1812 -78.7847 16.9924 -0.0115 0.0082

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