GENERAL INFO

Title: TS-osC-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pt
Calculation type: Geometry optimization TS
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1275.55808318 Eh

Spin

S^2

S**2 before annihilation = 0.9500

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 0.3471 -3.3513 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1174 -122.2544 -178.0346 -3.0475 27.4159 5.1371

JOB |

Energies

Energy Value Units
SCF Done: -1275.55808318 Eh
Zero-point correction 0.306552 Eh
Thermal correction to Energy 0.330251 Eh
Thermal correction to Enthalpy 0.331196 Eh
Thermal correction to Gibbs Free Energy 0.251833 Eh
Sum of electronic and zero-point Energies -1275.251531 Eh
Sum of electronic and thermal Energies -1275.227832 Eh
Sum of electronic and thermal Enthalpies -1275.226888 Eh
Sum of electronic and thermal Free Energies -1275.306250 Eh

Spin

S^2

S**2 before annihilation = 0.9500

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 0.3471 -3.3513 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1174 -122.2544 -178.0346 -3.0475 27.4159 5.1371

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