GENERAL INFO

Title: 000270703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Cl2N5
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: -1813.57676504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7402 -2.4784 1.5353 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6075 -136.4794 -153.0184 0.9288 -0.5372 -18.4665

JOB |

Energies

Energy Value Units
SCF Done: -1813.57670865 Eh
Zero-point correction 0.328863 Eh
Thermal correction to Energy 0.351652 Eh
Thermal correction to Enthalpy 0.352596 Eh
Thermal correction to Gibbs Free Energy 0.272106 Eh
Sum of electronic and zero-point Energies -1813.247846 Eh
Sum of electronic and thermal Energies -1813.225057 Eh
Sum of electronic and thermal Enthalpies -1813.224113 Eh
Sum of electronic and thermal Free Energies -1813.304603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -2.4102 -1.7420 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0222 -138.4908 -150.8523 -3.7804 -2.7411 19.3446

Report data Creative Commons License
This HTML file Creative Commons License