GENERAL INFO

Title: 000285783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl4NO2
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: -2469.98156903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3186 -2.0243 -1.6876 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5988 -130.6916 -129.0653 -1.3297 -2.2178 13.3421

JOB |

Energies

Energy Value Units
SCF Done: -2469.98158669 Eh
Zero-point correction 0.199592 Eh
Thermal correction to Energy 0.219154 Eh
Thermal correction to Enthalpy 0.220098 Eh
Thermal correction to Gibbs Free Energy 0.148271 Eh
Sum of electronic and zero-point Energies -2469.781995 Eh
Sum of electronic and thermal Energies -2469.762432 Eh
Sum of electronic and thermal Enthalpies -2469.761488 Eh
Sum of electronic and thermal Free Energies -2469.833316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4343 1.1903 2.1785 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5207 -138.1486 -121.3753 1.0825 4.5071 10.3912

Report data Creative Commons License
This HTML file Creative Commons License