GENERAL INFO

Title: 000032642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 6 N 5
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: -3382.30812926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4229 0.1184 -0.1682 8.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3402 -169.1447 -155.9771 -0.1527 -0.4337 -2.3489

JOB |

Energies

Energy Value Units
SCF Done: -3382.30810174 Eh
Zero-point correction 0.204145 Eh
Thermal correction to Energy 0.226652 Eh
Thermal correction to Enthalpy 0.227596 Eh
Thermal correction to Gibbs Free Energy 0.146838 Eh
Sum of electronic and zero-point Energies -3382.103957 Eh
Sum of electronic and thermal Energies -3382.081449 Eh
Sum of electronic and thermal Enthalpies -3382.080505 Eh
Sum of electronic and thermal Free Energies -3382.161264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3686 -0.9539 -0.2199 8.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8181 -169.2871 -155.6562 -2.9768 0.1554 0.8310

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