GENERAL INFO

Title: 000035211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 6 N 3
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: -3271.77596795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7521 2.7819 0.0003 3.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2763 -133.3398 -148.2004 0.0305 0.0016 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -3271.77595689 Eh
Zero-point correction 0.170276 Eh
Thermal correction to Energy 0.188806 Eh
Thermal correction to Enthalpy 0.189751 Eh
Thermal correction to Gibbs Free Energy 0.121892 Eh
Sum of electronic and zero-point Energies -3271.605681 Eh
Sum of electronic and thermal Energies -3271.587150 Eh
Sum of electronic and thermal Enthalpies -3271.586206 Eh
Sum of electronic and thermal Free Energies -3271.654065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6862 -2.8452 -0.0003 3.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7131 -132.7445 -148.2003 0.0432 -0.0020 -0.0040

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