GENERAL INFO

Title: 000232127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl4NO2
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: -2543.78369777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3325 1.0327 1.9818 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8640 -144.2419 -137.6722 5.6517 -2.8767 0.3385

JOB |

Energies

Energy Value Units
SCF Done: -2543.78370256 Eh
Zero-point correction 0.169529 Eh
Thermal correction to Energy 0.188100 Eh
Thermal correction to Enthalpy 0.189044 Eh
Thermal correction to Gibbs Free Energy 0.118264 Eh
Sum of electronic and zero-point Energies -2543.614174 Eh
Sum of electronic and thermal Energies -2543.595603 Eh
Sum of electronic and thermal Enthalpies -2543.594658 Eh
Sum of electronic and thermal Free Energies -2543.665438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3817 0.9563 -1.9618 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8540 -143.7444 -137.7233 -5.3751 -4.1930 -0.4031

Report data Creative Commons License
This HTML file Creative Commons License