GENERAL INFO

Title: 000012466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 4 N 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: -2124.70654648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0612 -3.7331 0.0013 4.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2612 -82.9296 -93.3808 7.3710 -0.0033 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2124.70655888 Eh
Zero-point correction 0.077171 Eh
Thermal correction to Energy 0.088095 Eh
Thermal correction to Enthalpy 0.089039 Eh
Thermal correction to Gibbs Free Energy 0.039395 Eh
Sum of electronic and zero-point Energies -2124.629388 Eh
Sum of electronic and thermal Energies -2124.618464 Eh
Sum of electronic and thermal Enthalpies -2124.617520 Eh
Sum of electronic and thermal Free Energies -2124.667164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1873 -4.3041 -0.0003 4.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7028 -77.3780 -93.3810 -6.6568 -0.0007 0.0015

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