GENERAL INFO

Title: 1_MECP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 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 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: -1161.73960331 Eh
Zero-point correction 0.303583 Eh
Thermal correction to Energy 0.324653 Eh
Thermal correction to Enthalpy 0.325597 Eh
Thermal correction to Gibbs Free Energy 0.253977 Eh
Sum of electronic and zero-point Energies -1161.436021 Eh
Sum of electronic and thermal Energies -1161.414950 Eh
Sum of electronic and thermal Enthalpies -1161.414006 Eh
Sum of electronic and thermal Free Energies -1161.485626 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7899 0.0175 -2.9922 17.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8707 -66.1059 -161.4212 -3.1348 -10.5463 -1.6037

Report data Creative Commons License
This HTML file Creative Commons License