GENERAL INFO

Title: 000282642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3N2O2
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: -2137.22229437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 0.2341 -0.0066 0.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4873 -144.8335 -139.6415 -3.4470 0.0168 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -2137.22228057 Eh
Zero-point correction 0.150151 Eh
Thermal correction to Energy 0.165932 Eh
Thermal correction to Enthalpy 0.166877 Eh
Thermal correction to Gibbs Free Energy 0.105313 Eh
Sum of electronic and zero-point Energies -2137.072129 Eh
Sum of electronic and thermal Energies -2137.056348 Eh
Sum of electronic and thermal Enthalpies -2137.055404 Eh
Sum of electronic and thermal Free Energies -2137.116968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 -0.2331 -0.0066 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3569 -144.8927 -139.6414 -3.1589 -0.0182 0.0170

Report data Creative Commons License
This HTML file Creative Commons License