GENERAL INFO

Title: 000019162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 3
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: -3384.72378275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8543 -0.0082 0.0641 5.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8364 -166.7655 -162.6444 -0.0568 0.4599 0.8434

JOB |

Energies

Energy Value Units
SCF Done: -3384.72379732 Eh
Zero-point correction 0.165823 Eh
Thermal correction to Energy 0.187114 Eh
Thermal correction to Enthalpy 0.188058 Eh
Thermal correction to Gibbs Free Energy 0.108421 Eh
Sum of electronic and zero-point Energies -3384.557974 Eh
Sum of electronic and thermal Energies -3384.536683 Eh
Sum of electronic and thermal Enthalpies -3384.535739 Eh
Sum of electronic and thermal Free Energies -3384.615377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8541 -0.0034 0.0745 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0959 -166.5678 -162.8351 -0.0232 0.5473 1.2109

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