GENERAL INFO

Title: 000234504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl3N4
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: -2020.25124079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5278 0.9299 0.5341 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7965 -118.5699 -124.2042 2.6212 -1.0687 1.9118

JOB |

Energies

Energy Value Units
SCF Done: -2020.25123729 Eh
Zero-point correction 0.142181 Eh
Thermal correction to Energy 0.156711 Eh
Thermal correction to Enthalpy 0.157655 Eh
Thermal correction to Gibbs Free Energy 0.097984 Eh
Sum of electronic and zero-point Energies -2020.109056 Eh
Sum of electronic and thermal Energies -2020.094526 Eh
Sum of electronic and thermal Enthalpies -2020.093582 Eh
Sum of electronic and thermal Free Energies -2020.153254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 0.9311 -0.4861 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4572 -118.0656 -124.4015 -2.1343 -0.9999 -1.5927

Report data Creative Commons License
This HTML file Creative Commons License