GENERAL INFO

Title: 000034972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 6 N 5 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: -3605.06725653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8237 -3.2691 0.2335 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7448 -174.7873 -176.6330 7.1419 -0.4565 -0.4139

JOB |

Energies

Energy Value Units
SCF Done: -3605.06720858 Eh
Zero-point correction 0.157570 Eh
Thermal correction to Energy 0.180565 Eh
Thermal correction to Enthalpy 0.181510 Eh
Thermal correction to Gibbs Free Energy 0.098985 Eh
Sum of electronic and zero-point Energies -3604.909638 Eh
Sum of electronic and thermal Energies -3604.886643 Eh
Sum of electronic and thermal Enthalpies -3604.885699 Eh
Sum of electronic and thermal Free Energies -3604.968223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8857 -3.2420 0.0136 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2269 -173.1346 -176.6796 8.3927 -0.0289 -0.3520

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