GENERAL INFO

Title: 000034973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26802
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: -3440.00153199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6633 -2.8046 0.0873 6.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7721 -169.1886 -164.5028 3.3480 -1.8654 -4.4283

JOB |

Energies

Energy Value Units
SCF Done: -3440.00155314 Eh
Zero-point correction 0.182867 Eh
Thermal correction to Energy 0.204128 Eh
Thermal correction to Enthalpy 0.205072 Eh
Thermal correction to Gibbs Free Energy 0.128570 Eh
Sum of electronic and zero-point Energies -3439.818686 Eh
Sum of electronic and thermal Energies -3439.797425 Eh
Sum of electronic and thermal Enthalpies -3439.796481 Eh
Sum of electronic and thermal Free Energies -3439.872983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1101 -3.7168 -0.1485 6.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0998 -164.7321 -165.4683 7.7158 -0.4129 -4.9175

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