GENERAL INFO

Title: 000035192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 6 N 3 O 2
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: -3420.84233503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5242 -0.3757 -1.4837 3.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2854 -164.1634 -152.4454 -1.0230 0.1923 -1.9120

JOB |

Energies

Energy Value Units
SCF Done: -3420.84232282 Eh
Zero-point correction 0.154933 Eh
Thermal correction to Energy 0.177226 Eh
Thermal correction to Enthalpy 0.178170 Eh
Thermal correction to Gibbs Free Energy 0.096500 Eh
Sum of electronic and zero-point Energies -3420.687390 Eh
Sum of electronic and thermal Energies -3420.665097 Eh
Sum of electronic and thermal Enthalpies -3420.664153 Eh
Sum of electronic and thermal Free Energies -3420.745823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5048 -2.4101 1.6377 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3013 -152.9372 -155.0995 8.3878 2.9256 -4.7812

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