GENERAL INFO

Title: 000035491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 N 5 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: -3417.02371342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5430 4.9810 -0.0130 8.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9476 -162.8753 -155.0367 -17.4532 0.0645 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -3417.02372878 Eh
Zero-point correction 0.157119 Eh
Thermal correction to Energy 0.176576 Eh
Thermal correction to Enthalpy 0.177520 Eh
Thermal correction to Gibbs Free Energy 0.107910 Eh
Sum of electronic and zero-point Energies -3416.866609 Eh
Sum of electronic and thermal Energies -3416.847153 Eh
Sum of electronic and thermal Enthalpies -3416.846209 Eh
Sum of electronic and thermal Free Energies -3416.915819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3246 -5.2556 0.0079 8.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1413 -160.0192 -155.0373 22.2541 -0.0511 0.0188

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