GENERAL INFO

Title: 000034969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 6 N 4 O 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: -3515.15224354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5883 -2.5734 0.9288 8.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9347 -169.9205 -174.8471 10.5842 -2.6646 -1.3918

JOB |

Energies

Energy Value Units
SCF Done: -3515.15216491 Eh
Zero-point correction 0.187934 Eh
Thermal correction to Energy 0.210044 Eh
Thermal correction to Enthalpy 0.210988 Eh
Thermal correction to Gibbs Free Energy 0.133426 Eh
Sum of electronic and zero-point Energies -3514.964231 Eh
Sum of electronic and thermal Energies -3514.942121 Eh
Sum of electronic and thermal Enthalpies -3514.941177 Eh
Sum of electronic and thermal Free Energies -3515.018739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7712 -2.1633 -0.0347 8.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2059 -170.4637 -175.2180 -13.3220 0.4420 -0.2802

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