GENERAL INFO

Title: 000240357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl4N6
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: -2784.03248167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0038 0.0000 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0714 -184.3481 -156.0633 -0.0026 -12.5304 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -2784.03245781 Eh
Zero-point correction 0.258173 Eh
Thermal correction to Energy 0.283090 Eh
Thermal correction to Enthalpy 0.284035 Eh
Thermal correction to Gibbs Free Energy 0.198179 Eh
Sum of electronic and zero-point Energies -2783.774284 Eh
Sum of electronic and thermal Energies -2783.749367 Eh
Sum of electronic and thermal Enthalpies -2783.748423 Eh
Sum of electronic and thermal Free Energies -2783.834279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0038 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7833 -155.3498 -184.3494 -9.7479 0.0000 0.0002

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