GENERAL INFO

Title: 000032698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -3419.15816158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 -5.0145 -0.2894 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9683 -161.5463 -159.1071 12.6489 -1.0577 1.9494

JOB |

Energies

Energy Value Units
SCF Done: -3419.15798226 Eh
Zero-point correction 0.186115 Eh
Thermal correction to Energy 0.208536 Eh
Thermal correction to Enthalpy 0.209481 Eh
Thermal correction to Gibbs Free Energy 0.128941 Eh
Sum of electronic and zero-point Energies -3418.971867 Eh
Sum of electronic and thermal Energies -3418.949446 Eh
Sum of electronic and thermal Enthalpies -3418.948502 Eh
Sum of electronic and thermal Free Energies -3419.029042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2602 -5.0804 0.2027 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7661 -154.1047 -159.1337 -5.7225 0.9106 -1.6210

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