GENERAL INFO

Title: 000034961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 8 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: -4319.51790471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9946 4.2310 -0.2837 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5765 -181.9941 -186.4732 -11.5510 0.1162 -0.7181

JOB |

Energies

Energy Value Units
SCF Done: -4319.51789048 Eh
Zero-point correction 0.136886 Eh
Thermal correction to Energy 0.159861 Eh
Thermal correction to Enthalpy 0.160805 Eh
Thermal correction to Gibbs Free Energy 0.077543 Eh
Sum of electronic and zero-point Energies -4319.381004 Eh
Sum of electronic and thermal Energies -4319.358030 Eh
Sum of electronic and thermal Enthalpies -4319.357086 Eh
Sum of electronic and thermal Free Energies -4319.440348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 -4.3636 -0.0497 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9983 -177.9061 -186.5231 -11.6193 0.1534 0.2637

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