GENERAL INFO

Title: 000032654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4
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: -1909.68136986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 4.7952 0.0012 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9870 -99.5207 -109.4794 9.1039 0.0021 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1909.68132718 Eh
Zero-point correction 0.188624 Eh
Thermal correction to Energy 0.204622 Eh
Thermal correction to Enthalpy 0.205567 Eh
Thermal correction to Gibbs Free Energy 0.143671 Eh
Sum of electronic and zero-point Energies -1909.492703 Eh
Sum of electronic and thermal Energies -1909.476705 Eh
Sum of electronic and thermal Enthalpies -1909.475760 Eh
Sum of electronic and thermal Free Energies -1909.537656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7908 4.0316 -0.0017 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5846 -92.1807 -109.4782 -1.0710 0.0029 0.0029

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