GENERAL INFO

Title: 000250000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17Cl3N6
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: -2555.32730965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1684 3.2252 0.0013 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2920 -176.3995 -210.3848 2.2568 -0.0003 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -2555.32729426 Eh
Zero-point correction 0.345666 Eh
Thermal correction to Energy 0.373985 Eh
Thermal correction to Enthalpy 0.374930 Eh
Thermal correction to Gibbs Free Energy 0.279958 Eh
Sum of electronic and zero-point Energies -2554.981628 Eh
Sum of electronic and thermal Energies -2554.953309 Eh
Sum of electronic and thermal Enthalpies -2554.952365 Eh
Sum of electronic and thermal Free Energies -2555.047336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6369 3.1660 0.0013 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0849 -175.7359 -210.3842 3.1719 -0.0014 0.0066

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