GENERAL INFO

Title: 000012464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1
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: -1665.33293062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9578 -3.0047 0.0019 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5139 -73.5220 -81.8763 -3.1313 0.0064 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1665.33293714 Eh
Zero-point correction 0.086659 Eh
Thermal correction to Energy 0.096297 Eh
Thermal correction to Enthalpy 0.097241 Eh
Thermal correction to Gibbs Free Energy 0.050932 Eh
Sum of electronic and zero-point Energies -1665.246278 Eh
Sum of electronic and thermal Energies -1665.236641 Eh
Sum of electronic and thermal Enthalpies -1665.235696 Eh
Sum of electronic and thermal Free Energies -1665.282006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4549 3.5715 0.0019 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2798 -69.6319 -81.8765 -5.4753 -0.0063 0.0041

Report data Creative Commons License
This HTML file Creative Commons License