GENERAL INFO

Title: 000246048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23Cl2N5
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: -2082.32353908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4803 -1.8372 0.2186 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8712 -185.7206 -197.1411 7.0640 -1.6775 3.9818

JOB |

Energies

Energy Value Units
SCF Done: -2082.32354153 Eh
Zero-point correction 0.414156 Eh
Thermal correction to Energy 0.442315 Eh
Thermal correction to Enthalpy 0.443259 Eh
Thermal correction to Gibbs Free Energy 0.348580 Eh
Sum of electronic and zero-point Energies -2081.909386 Eh
Sum of electronic and thermal Energies -2081.881227 Eh
Sum of electronic and thermal Enthalpies -2081.880283 Eh
Sum of electronic and thermal Free Energies -2081.974962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5687 -1.8223 0.0989 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5688 -187.0172 -196.2149 7.7129 -2.6792 4.6151

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