GENERAL INFO

Title: 000035187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 8 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: -4072.72775172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8709 -0.7724 0.0002 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3075 -152.5888 -149.5442 -1.3172 0.0075 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -4072.72772194 Eh
Zero-point correction 0.068215 Eh
Thermal correction to Energy 0.084809 Eh
Thermal correction to Enthalpy 0.085753 Eh
Thermal correction to Gibbs Free Energy 0.020196 Eh
Sum of electronic and zero-point Energies -4072.659506 Eh
Sum of electronic and thermal Energies -4072.642913 Eh
Sum of electronic and thermal Enthalpies -4072.641969 Eh
Sum of electronic and thermal Free Energies -4072.707526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8925 0.7473 -0.0002 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2058 -152.5485 -149.5445 -1.6446 -0.0119 0.0054

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