GENERAL INFO

Title: 000034957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 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: -3400.76500915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1562 2.2166 -0.1794 5.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1739 -160.4019 -163.6827 4.9291 -0.2206 -0.5611

JOB |

Energies

Energy Value Units
SCF Done: -3400.76487108 Eh
Zero-point correction 0.156343 Eh
Thermal correction to Energy 0.176692 Eh
Thermal correction to Enthalpy 0.177637 Eh
Thermal correction to Gibbs Free Energy 0.101549 Eh
Sum of electronic and zero-point Energies -3400.608528 Eh
Sum of electronic and thermal Energies -3400.588179 Eh
Sum of electronic and thermal Enthalpies -3400.587235 Eh
Sum of electronic and thermal Free Energies -3400.663322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8765 -2.7851 -0.0052 5.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1779 -157.5849 -163.7476 -8.6128 -0.1105 -0.3257

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