GENERAL INFO

Title: 4_R3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 18 H 18 N 3 Pt 1
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -979.361994222 Eh

Spin

S^2

S**2 before annihilation = 2.0086

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6232 0.6598 0.7245 8.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0273 -82.8916 -149.1407 -0.9043 -4.7411 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -979.361994222 Eh
Zero-point correction 0.319325 Eh
Thermal correction to Energy 0.339069 Eh
Thermal correction to Enthalpy 0.340013 Eh
Thermal correction to Gibbs Free Energy 0.270768 Eh
Sum of electronic and zero-point Energies -979.042669 Eh
Sum of electronic and thermal Energies -979.022926 Eh
Sum of electronic and thermal Enthalpies -979.021981 Eh
Sum of electronic and thermal Free Energies -979.091226 Eh

Spin

S^2

S**2 before annihilation = 2.0086

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3875 0.7665 1.5432 10.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1500 -76.8349 -149.3038 -1.2898 -4.0919 0.1126

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