GENERAL INFO

Title: 000253559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N4
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: -1796.30858521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7765 -1.1892 -1.3839 1.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6145 -141.7998 -143.2682 -7.0274 -3.4261 4.8412

JOB |

Energies

Energy Value Units
SCF Done: -1796.30864598 Eh
Zero-point correction 0.316569 Eh
Thermal correction to Energy 0.339326 Eh
Thermal correction to Enthalpy 0.340270 Eh
Thermal correction to Gibbs Free Energy 0.260011 Eh
Sum of electronic and zero-point Energies -1795.992077 Eh
Sum of electronic and thermal Energies -1795.969320 Eh
Sum of electronic and thermal Enthalpies -1795.968376 Eh
Sum of electronic and thermal Free Energies -1796.048635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0757 -1.9190 -0.4956 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1937 -144.3709 -148.7059 8.1443 4.9061 -0.9985

Report data Creative Commons License
This HTML file Creative Commons License