GENERAL INFO

Title: 000183695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 3 N 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: -1759.81521466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0292 4.5550 -2.1752 5.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6800 -92.7888 -91.0320 -2.4307 -4.7924 -0.4236

JOB |

Energies

Energy Value Units
SCF Done: -1759.81523906 Eh
Zero-point correction 0.127948 Eh
Thermal correction to Energy 0.140115 Eh
Thermal correction to Enthalpy 0.141060 Eh
Thermal correction to Gibbs Free Energy 0.088916 Eh
Sum of electronic and zero-point Energies -1759.687291 Eh
Sum of electronic and thermal Energies -1759.675124 Eh
Sum of electronic and thermal Enthalpies -1759.674179 Eh
Sum of electronic and thermal Free Energies -1759.726323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8541 -5.0688 2.3496 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1284 -94.1882 -90.0418 4.5812 4.0289 -1.7767

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