GENERAL INFO

Title: 000034976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -3416.78106782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7633 -3.5989 -0.0008 7.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0972 -160.6097 -162.1216 7.9933 -0.0068 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -3416.78102948 Eh
Zero-point correction 0.143691 Eh
Thermal correction to Energy 0.162287 Eh
Thermal correction to Enthalpy 0.163231 Eh
Thermal correction to Gibbs Free Energy 0.093646 Eh
Sum of electronic and zero-point Energies -3416.637338 Eh
Sum of electronic and thermal Energies -3416.618743 Eh
Sum of electronic and thermal Enthalpies -3416.617798 Eh
Sum of electronic and thermal Free Energies -3416.687383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3798 -4.2424 0.0003 7.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4697 -156.5929 -162.1209 14.1020 -0.0100 0.0074

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