GENERAL INFO

Title: 4_TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9241
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): 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: -1129.62268622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 0.6562 -12.5588 12.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0533 -129.5034 -99.3215 -30.3163 -19.6875 15.4566

JOB |

Energies

Energy Value Units
SCF Done: -1129.62268622 Eh
Zero-point correction 0.327297 Eh
Thermal correction to Energy 0.348858 Eh
Thermal correction to Enthalpy 0.349802 Eh
Thermal correction to Gibbs Free Energy 0.277471 Eh
Sum of electronic and zero-point Energies -1129.295390 Eh
Sum of electronic and thermal Energies -1129.273828 Eh
Sum of electronic and thermal Enthalpies -1129.272884 Eh
Sum of electronic and thermal Free Energies -1129.345215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6104 0.9032 -12.3203 12.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3392 -129.4814 -99.5680 -29.8335 -19.2908 15.5123

Report data Creative Commons License
This HTML file Creative Commons License