GENERAL INFO

Title: 000267043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2N6O6
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: -2431.34889899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2670 2.4103 -0.8199 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8255 -207.5174 -202.6883 2.6045 -9.3340 7.6004

JOB |

Energies

Energy Value Units
SCF Done: -2431.34889871 Eh
Zero-point correction 0.338816 Eh
Thermal correction to Energy 0.369745 Eh
Thermal correction to Enthalpy 0.370689 Eh
Thermal correction to Gibbs Free Energy 0.272118 Eh
Sum of electronic and zero-point Energies -2431.010083 Eh
Sum of electronic and thermal Energies -2430.979154 Eh
Sum of electronic and thermal Enthalpies -2430.978210 Eh
Sum of electronic and thermal Free Energies -2431.076781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 -2.4648 0.7058 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9589 -208.5034 -201.7970 -3.2715 8.9411 7.3668

Report data Creative Commons License
This HTML file Creative Commons License