GENERAL INFO

Title: 000244648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl4N4O2
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: -2823.75986131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0044 0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4745 -180.2720 -176.4345 0.0186 -4.7608 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -2823.75981825 Eh
Zero-point correction 0.233335 Eh
Thermal correction to Energy 0.257829 Eh
Thermal correction to Enthalpy 0.258774 Eh
Thermal correction to Gibbs Free Energy 0.173591 Eh
Sum of electronic and zero-point Energies -2823.526483 Eh
Sum of electronic and thermal Energies -2823.501989 Eh
Sum of electronic and thermal Enthalpies -2823.501045 Eh
Sum of electronic and thermal Free Energies -2823.586227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0044 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9845 -176.9272 -180.2710 -4.7927 -0.0038 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License