GENERAL INFO

Title: 000032617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 6 N 4
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: -3405.54618549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9033 1.4343 0.1043 7.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7780 -174.6629 -163.9942 2.6764 -0.3400 0.2628

JOB |

Energies

Energy Value Units
SCF Done: -3405.54617271 Eh
Zero-point correction 0.243799 Eh
Thermal correction to Energy 0.268204 Eh
Thermal correction to Enthalpy 0.269148 Eh
Thermal correction to Gibbs Free Energy 0.183375 Eh
Sum of electronic and zero-point Energies -3405.302374 Eh
Sum of electronic and thermal Energies -3405.277969 Eh
Sum of electronic and thermal Enthalpies -3405.277025 Eh
Sum of electronic and thermal Free Energies -3405.362798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8687 -1.5877 -0.1599 7.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4771 -174.1572 -163.9953 -4.7353 0.2796 0.1419

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