GENERAL INFO

Title: 000286152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2N3O2
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: -1740.28154430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8629 -1.9789 0.0435 7.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7069 -140.4994 -139.3922 5.3837 7.6562 -10.1203

JOB |

Energies

Energy Value Units
SCF Done: -1740.28156490 Eh
Zero-point correction 0.309550 Eh
Thermal correction to Energy 0.330805 Eh
Thermal correction to Enthalpy 0.331749 Eh
Thermal correction to Gibbs Free Energy 0.257644 Eh
Sum of electronic and zero-point Energies -1739.972015 Eh
Sum of electronic and thermal Energies -1739.950760 Eh
Sum of electronic and thermal Enthalpies -1739.949816 Eh
Sum of electronic and thermal Free Energies -1740.023921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1273 -0.0377 -0.4721 7.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1062 -145.3629 -131.5546 -13.3209 -0.7473 -4.4437

Report data Creative Commons License
This HTML file Creative Commons License