GENERAL INFO

Title: 000032699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -3458.40962419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0501 5.1912 0.0524 5.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6617 -170.1048 -165.6628 -13.4167 -1.5064 -2.4269

JOB |

Energies

Energy Value Units
SCF Done: -3458.40963259 Eh
Zero-point correction 0.214202 Eh
Thermal correction to Energy 0.238927 Eh
Thermal correction to Enthalpy 0.239871 Eh
Thermal correction to Gibbs Free Energy 0.152966 Eh
Sum of electronic and zero-point Energies -3458.195430 Eh
Sum of electronic and thermal Energies -3458.170706 Eh
Sum of electronic and thermal Enthalpies -3458.169762 Eh
Sum of electronic and thermal Free Energies -3458.256667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5006 5.2721 0.0505 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5257 -164.2913 -165.5230 12.5846 1.0368 1.6220

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