GENERAL INFO

Title: 000268371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl4N4
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: -2753.12625284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6738 -171.9960 -182.7970 2.7956 0.9197 3.9487

JOB |

Energies

Energy Value Units
SCF Done: -2753.12629417 Eh
Zero-point correction 0.305366 Eh
Thermal correction to Energy 0.329979 Eh
Thermal correction to Enthalpy 0.330923 Eh
Thermal correction to Gibbs Free Energy 0.246586 Eh
Sum of electronic and zero-point Energies -2752.820928 Eh
Sum of electronic and thermal Energies -2752.796316 Eh
Sum of electronic and thermal Enthalpies -2752.795371 Eh
Sum of electronic and thermal Free Energies -2752.879708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7492 -170.6751 -184.0395 -1.6906 0.5307 -0.8321

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