GENERAL INFO

Title: 4_TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 18 H 18 N 3 O 2 Pt 1
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: 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: -1129.61037053 Eh

Spin

S^2

S**2 before annihilation = 1.0667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7682 0.6104 9.8442 17.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6973 -70.7727 -198.6571 -1.3306 -0.4931 0.8952

JOB |

Energies

Energy Value Units
SCF Done: -1129.61037053 Eh
Zero-point correction 0.325430 Eh
Thermal correction to Energy 0.348221 Eh
Thermal correction to Enthalpy 0.349165 Eh
Thermal correction to Gibbs Free Energy 0.272083 Eh
Sum of electronic and zero-point Energies -1129.284941 Eh
Sum of electronic and thermal Energies -1129.262150 Eh
Sum of electronic and thermal Enthalpies -1129.261206 Eh
Sum of electronic and thermal Free Energies -1129.338288 Eh

Spin

S^2

S**2 before annihilation = 1.0667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7936 0.8308 11.5697 17.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6394 -69.8829 -206.2371 -1.2887 -5.4755 0.2996

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