GENERAL INFO

Title: 000072788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1719.31074336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8745 -1.7078 -0.0002 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2790 -77.3398 -84.5091 -1.9819 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1719.31074371 Eh
Zero-point correction 0.077542 Eh
Thermal correction to Energy 0.087923 Eh
Thermal correction to Enthalpy 0.088867 Eh
Thermal correction to Gibbs Free Energy 0.039798 Eh
Sum of electronic and zero-point Energies -1719.233202 Eh
Sum of electronic and thermal Energies -1719.222821 Eh
Sum of electronic and thermal Enthalpies -1719.221877 Eh
Sum of electronic and thermal Free Energies -1719.270945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8761 -1.7070 0.0002 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1103 -77.4862 -84.5091 2.1283 -0.0002 -0.0007

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