GENERAL INFO

Title: 000032695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 4 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: -2521.29035166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9826 5.1932 0.2112 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3536 -132.4761 -145.8073 -16.5799 -0.7027 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -2521.29036784 Eh
Zero-point correction 0.203399 Eh
Thermal correction to Energy 0.221330 Eh
Thermal correction to Enthalpy 0.222274 Eh
Thermal correction to Gibbs Free Energy 0.155646 Eh
Sum of electronic and zero-point Energies -2521.086969 Eh
Sum of electronic and thermal Energies -2521.069038 Eh
Sum of electronic and thermal Enthalpies -2521.068094 Eh
Sum of electronic and thermal Free Energies -2521.134722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 5.3984 -0.0166 5.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6916 -124.4885 -145.7840 -14.0119 0.0168 -0.0489

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