GENERAL INFO

Title: 000032644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -3440.01384636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8771 -0.6207 -2.0774 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9309 -179.7558 -159.9443 3.9036 -0.7528 -1.3714

JOB |

Energies

Energy Value Units
SCF Done: -3440.01378289 Eh
Zero-point correction 0.184409 Eh
Thermal correction to Energy 0.204379 Eh
Thermal correction to Enthalpy 0.205323 Eh
Thermal correction to Gibbs Free Energy 0.131905 Eh
Sum of electronic and zero-point Energies -3439.829373 Eh
Sum of electronic and thermal Energies -3439.809404 Eh
Sum of electronic and thermal Enthalpies -3439.808460 Eh
Sum of electronic and thermal Free Energies -3439.881878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8831 -1.5568 -1.4829 6.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7302 -178.2010 -159.1193 7.7289 1.3129 0.8115

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