GENERAL INFO

Title: 2_R3-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 15 N 4 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: -956.115027329 Eh

Spin

S^2

S**2 before annihilation = 2.0331

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4923 4.1183 1.8285 11.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3325 -46.1371 -145.2451 5.4367 -4.6903 1.6127

JOB |

Energies

Energy Value Units
SCF Done: -956.115027329 Eh
Zero-point correction 0.279702 Eh
Thermal correction to Energy 0.297819 Eh
Thermal correction to Enthalpy 0.298763 Eh
Thermal correction to Gibbs Free Energy 0.233037 Eh
Sum of electronic and zero-point Energies -955.835325 Eh
Sum of electronic and thermal Energies -955.817209 Eh
Sum of electronic and thermal Enthalpies -955.816264 Eh
Sum of electronic and thermal Free Energies -955.881990 Eh

Spin

S^2

S**2 before annihilation = 2.0331

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9579 3.9716 1.3704 11.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9433 -43.1744 -145.3021 5.9060 -5.3779 0.5748

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