GENERAL INFO

Title: 000286557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl2N2O4
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: -1943.44507853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 0.6381 0.0039 1.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4504 -145.3561 -151.9561 -0.2859 -3.7342 0.4394

JOB |

Energies

Energy Value Units
SCF Done: -1943.44507338 Eh
Zero-point correction 0.204514 Eh
Thermal correction to Energy 0.225340 Eh
Thermal correction to Enthalpy 0.226284 Eh
Thermal correction to Gibbs Free Energy 0.150955 Eh
Sum of electronic and zero-point Energies -1943.240560 Eh
Sum of electronic and thermal Energies -1943.219733 Eh
Sum of electronic and thermal Enthalpies -1943.218789 Eh
Sum of electronic and thermal Free Energies -1943.294118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -1.1243 -0.6187 1.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8834 -155.9844 -149.6524 -3.9965 0.5134 0.1379

Report data Creative Commons License
This HTML file Creative Commons License