GENERAL INFO

Title: 000279096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl4N4
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: -2678.27586535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -3.5507 3.9567 6.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8837 -174.6173 -163.6211 2.5886 0.9994 -1.9761

JOB |

Energies

Energy Value Units
SCF Done: -2678.27588629 Eh
Zero-point correction 0.317156 Eh
Thermal correction to Energy 0.341150 Eh
Thermal correction to Enthalpy 0.342094 Eh
Thermal correction to Gibbs Free Energy 0.258509 Eh
Sum of electronic and zero-point Energies -2677.958730 Eh
Sum of electronic and thermal Energies -2677.934736 Eh
Sum of electronic and thermal Enthalpies -2677.933792 Eh
Sum of electronic and thermal Free Energies -2678.017377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1053 -6.0917 1.9439 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9997 -167.4250 -165.2653 0.7562 2.0017 -6.0345

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