GENERAL INFO

Title: 1_TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 O 2 Pt 1
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1161.74199126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5483 -1.4226 -2.8414 18.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2273 -64.3580 -164.3586 -4.4499 -4.4406 -3.9885

JOB |

Energies

Energy Value Units
SCF Done: -1161.74199126 Eh
Zero-point correction 0.305746 Eh
Thermal correction to Energy 0.326564 Eh
Thermal correction to Enthalpy 0.327508 Eh
Thermal correction to Gibbs Free Energy 0.257051 Eh
Sum of electronic and zero-point Energies -1161.436246 Eh
Sum of electronic and thermal Energies -1161.415427 Eh
Sum of electronic and thermal Enthalpies -1161.414483 Eh
Sum of electronic and thermal Free Energies -1161.484940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3676 -1.3867 -2.9535 18.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4591 -64.6461 -164.4356 -4.3660 -4.4796 -4.0892

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