GENERAL INFO

Title: 000148937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 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: -1773.43089757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 -0.2337 0.0064 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9421 -87.9355 -89.3264 0.8599 -0.1426 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -1773.43087070 Eh
Zero-point correction 0.071547 Eh
Thermal correction to Energy 0.082728 Eh
Thermal correction to Enthalpy 0.083672 Eh
Thermal correction to Gibbs Free Energy 0.032475 Eh
Sum of electronic and zero-point Energies -1773.359323 Eh
Sum of electronic and thermal Energies -1773.348143 Eh
Sum of electronic and thermal Enthalpies -1773.347199 Eh
Sum of electronic and thermal Free Energies -1773.398395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5141 -0.4402 0.0001 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7467 -87.8537 -89.3336 0.3523 0.0030 0.0015

Report data Creative Commons License
This HTML file Creative Commons License