GENERAL INFO

Title: 000035583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 6 N 3 O 1
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: -3346.87998871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9967 -0.4551 -0.0054 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7446 -163.1212 -148.9901 -0.1768 0.0130 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -3346.88000370 Eh
Zero-point correction 0.174646 Eh
Thermal correction to Energy 0.194272 Eh
Thermal correction to Enthalpy 0.195216 Eh
Thermal correction to Gibbs Free Energy 0.124225 Eh
Sum of electronic and zero-point Energies -3346.705357 Eh
Sum of electronic and thermal Energies -3346.685732 Eh
Sum of electronic and thermal Enthalpies -3346.684788 Eh
Sum of electronic and thermal Free Energies -3346.755779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0159 0.0652 -0.0013 5.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2425 -163.0642 -148.9889 2.2393 -0.0104 -0.0018

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