GENERAL INFO

Title: 000222925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N4
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: -1369.36173846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9822 3.9188 -0.0003 8.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3609 -92.2168 -81.7935 -5.0742 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1369.36175794 Eh
Zero-point correction 0.098856 Eh
Thermal correction to Energy 0.109229 Eh
Thermal correction to Enthalpy 0.110173 Eh
Thermal correction to Gibbs Free Energy 0.061749 Eh
Sum of electronic and zero-point Energies -1369.262902 Eh
Sum of electronic and thermal Energies -1369.252529 Eh
Sum of electronic and thermal Enthalpies -1369.251585 Eh
Sum of electronic and thermal Free Energies -1369.300008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6115 5.7106 0.0003 8.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9362 -86.5127 -81.7944 9.3142 0.0000 0.0000

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