GENERAL INFO

Title: 000261743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N6O2
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: -2016.74135851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8537 5.4066 -0.2404 5.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5287 -183.5794 -164.1423 -24.9436 -0.0477 -0.6746

JOB |

Energies

Energy Value Units
SCF Done: -2016.74134898 Eh
Zero-point correction 0.310664 Eh
Thermal correction to Energy 0.334758 Eh
Thermal correction to Enthalpy 0.335702 Eh
Thermal correction to Gibbs Free Energy 0.252020 Eh
Sum of electronic and zero-point Energies -2016.430685 Eh
Sum of electronic and thermal Energies -2016.406591 Eh
Sum of electronic and thermal Enthalpies -2016.405647 Eh
Sum of electronic and thermal Free Energies -2016.489329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7946 5.4296 0.1514 5.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9048 -183.2673 -164.1515 28.2093 -0.0593 0.7841

Report data Creative Commons License
This HTML file Creative Commons License