GENERAL INFO

Title: 000240813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N4
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: -1602.56540235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7502 -1.7035 0.3253 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3094 -100.4114 -123.9342 0.7918 0.8625 -2.3916

JOB |

Energies

Energy Value Units
SCF Done: -1602.56540737 Eh
Zero-point correction 0.224570 Eh
Thermal correction to Energy 0.241529 Eh
Thermal correction to Enthalpy 0.242473 Eh
Thermal correction to Gibbs Free Energy 0.178632 Eh
Sum of electronic and zero-point Energies -1602.340838 Eh
Sum of electronic and thermal Energies -1602.323879 Eh
Sum of electronic and thermal Enthalpies -1602.322935 Eh
Sum of electronic and thermal Free Energies -1602.386775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6799 1.8195 0.2807 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2231 -99.0979 -124.0325 0.9828 -0.4962 1.6900

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