GENERAL INFO

Title: 000267215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl4NO2
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: -2621.10586129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9782 2.5126 2.2728 3.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6682 -160.8294 -154.2241 0.6336 11.1235 -3.1251

JOB |

Energies

Energy Value Units
SCF Done: -2621.10585767 Eh
Zero-point correction 0.202831 Eh
Thermal correction to Energy 0.223656 Eh
Thermal correction to Enthalpy 0.224600 Eh
Thermal correction to Gibbs Free Energy 0.151621 Eh
Sum of electronic and zero-point Energies -2620.903026 Eh
Sum of electronic and thermal Energies -2620.882202 Eh
Sum of electronic and thermal Enthalpies -2620.881258 Eh
Sum of electronic and thermal Free Energies -2620.954237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1496 2.4473 -2.1862 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7908 -161.2869 -155.5610 0.3813 10.1660 3.8903

Report data Creative Commons License
This HTML file Creative Commons License