GENERAL INFO

Title: 000252975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22Cl2N6
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: -2060.29036739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0384 9.7191 -1.4300 14.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5959 -166.6539 -183.6261 -46.5282 -1.1476 6.6038

JOB |

Energies

Energy Value Units
SCF Done: -2060.29035634 Eh
Zero-point correction 0.393686 Eh
Thermal correction to Energy 0.422445 Eh
Thermal correction to Enthalpy 0.423390 Eh
Thermal correction to Gibbs Free Energy 0.330715 Eh
Sum of electronic and zero-point Energies -2059.896670 Eh
Sum of electronic and thermal Energies -2059.867911 Eh
Sum of electronic and thermal Enthalpies -2059.866967 Eh
Sum of electronic and thermal Free Energies -2059.959641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1406 9.7075 -0.4523 14.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9633 -166.4949 -183.4884 -42.9992 -2.9520 3.5350

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