GENERAL INFO

Title: 000239731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO2
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: -2010.64191834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5708 -1.6756 1.1543 2.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5368 -118.0964 -118.9050 8.7125 4.5195 2.4864

JOB |

Energies

Energy Value Units
SCF Done: -2010.64189239 Eh
Zero-point correction 0.213186 Eh
Thermal correction to Energy 0.229748 Eh
Thermal correction to Enthalpy 0.230693 Eh
Thermal correction to Gibbs Free Energy 0.167075 Eh
Sum of electronic and zero-point Energies -2010.428706 Eh
Sum of electronic and thermal Energies -2010.412144 Eh
Sum of electronic and thermal Enthalpies -2010.411200 Eh
Sum of electronic and thermal Free Energies -2010.474817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5622 -1.7423 -1.0637 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4262 -118.9270 -119.2234 -8.4489 6.8972 -1.0108

Report data Creative Commons License
This HTML file Creative Commons License