GENERAL INFO

Title: 000256323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N6O4
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: -2092.12271188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.0140 2.0881 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0515 -191.1109 -160.2817 -19.1905 0.1355 0.1859

JOB |

Energies

Energy Value Units
SCF Done: -2092.12273406 Eh
Zero-point correction 0.327679 Eh
Thermal correction to Energy 0.354451 Eh
Thermal correction to Enthalpy 0.355395 Eh
Thermal correction to Gibbs Free Energy 0.263869 Eh
Sum of electronic and zero-point Energies -2091.795055 Eh
Sum of electronic and thermal Energies -2091.768283 Eh
Sum of electronic and thermal Enthalpies -2091.767339 Eh
Sum of electronic and thermal Free Energies -2091.858865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.0026 2.0881 2.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9054 -188.2566 -160.5548 -20.7064 -0.0331 -0.0113

Report data Creative Commons License
This HTML file Creative Commons License