GENERAL INFO

Title: 3_MECP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 14 N 3 O 2 Pt 1
Calculation type: Single point Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1051.05514145 Eh
Zero-point correction 0.266156 Eh
Thermal correction to Energy 0.284034 Eh
Thermal correction to Enthalpy 0.284978 Eh
Thermal correction to Gibbs Free Energy 0.219553 Eh
Sum of electronic and zero-point Energies -1050.788985 Eh
Sum of electronic and thermal Energies -1050.771108 Eh
Sum of electronic and thermal Enthalpies -1050.770164 Eh
Sum of electronic and thermal Free Energies -1050.835588 Eh

Spin

S^2

S**2 before annihilation = 2.0143

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.8217 -0.3985 0.7451 23.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8916 -51.3836 -150.9386 -4.1125 -7.4088 -0.9949

Report data Creative Commons License
This HTML file Creative Commons License