GENERAL INFO

Title: 000224703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N4
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: -1600.08616654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5715 -3.4060 1.5094 8.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0147 -124.3671 -114.2956 -3.4110 5.2751 -8.0866

JOB |

Energies

Energy Value Units
SCF Done: -1600.08617480 Eh
Zero-point correction 0.178825 Eh
Thermal correction to Energy 0.193621 Eh
Thermal correction to Enthalpy 0.194566 Eh
Thermal correction to Gibbs Free Energy 0.133289 Eh
Sum of electronic and zero-point Energies -1599.907349 Eh
Sum of electronic and thermal Energies -1599.892553 Eh
Sum of electronic and thermal Enthalpies -1599.891609 Eh
Sum of electronic and thermal Free Energies -1599.952886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9558 -1.5700 -2.3337 8.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2657 -128.1507 -108.9665 -1.8801 3.8481 0.8738

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