GENERAL INFO

Title: 000296472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HCl4N3
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: -2232.81542575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4787 0.5048 -0.0012 2.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9786 -102.2642 -99.3868 5.5637 0.0104 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -2232.81540327 Eh
Zero-point correction 0.061190 Eh
Thermal correction to Energy 0.073724 Eh
Thermal correction to Enthalpy 0.074668 Eh
Thermal correction to Gibbs Free Energy 0.018084 Eh
Sum of electronic and zero-point Energies -2232.754214 Eh
Sum of electronic and thermal Energies -2232.741679 Eh
Sum of electronic and thermal Enthalpies -2232.740735 Eh
Sum of electronic and thermal Free Energies -2232.797320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5230 -0.1853 -0.0011 2.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2016 -103.8580 -99.3872 8.1650 0.0021 -0.0008

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