GENERAL INFO

Title: 1_3TSD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9253
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): 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: -1161.75415665 Eh

Spin

S^2

S**2 before annihilation = 2.0127

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4531 0.6738 -10.0762 10.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2339 -69.7451 -123.6457 11.5960 -1.0356 4.0157

JOB |

Energies

Energy Value Units
SCF Done: -1161.75415665 Eh
Zero-point correction 0.303545 Eh
Thermal correction to Energy 0.325511 Eh
Thermal correction to Enthalpy 0.326456 Eh
Thermal correction to Gibbs Free Energy 0.252009 Eh
Sum of electronic and zero-point Energies -1161.450612 Eh
Sum of electronic and thermal Energies -1161.428645 Eh
Sum of electronic and thermal Enthalpies -1161.427701 Eh
Sum of electronic and thermal Free Energies -1161.502148 Eh

Spin

S^2

S**2 before annihilation = 2.0127

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 0.5224 -9.5283 9.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2214 -68.2586 -119.2690 12.1855 7.6291 1.8504

Report data Creative Commons License
This HTML file Creative Commons License