GENERAL INFO

Title: 000214168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HCl3N2O4
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: -2018.60331543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7649 -0.9373 -0.1946 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6314 -107.8898 -106.2075 0.4637 0.3488 -0.1632

JOB |

Energies

Energy Value Units
SCF Done: -2018.60328500 Eh
Zero-point correction 0.071150 Eh
Thermal correction to Energy 0.084932 Eh
Thermal correction to Enthalpy 0.085876 Eh
Thermal correction to Gibbs Free Energy 0.028309 Eh
Sum of electronic and zero-point Energies -2018.532135 Eh
Sum of electronic and thermal Energies -2018.518353 Eh
Sum of electronic and thermal Enthalpies -2018.517409 Eh
Sum of electronic and thermal Free Energies -2018.574976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8334 0.5071 -0.0060 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3694 -107.7055 -106.1827 0.8106 0.0108 -0.0146

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