GENERAL INFO

Title: 9_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 36 H 28 Ir 1 N 3 O 1 S 2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2528.74630347 Eh
Zero-point correction 0.555312 Eh
Thermal correction to Energy 0.591691 Eh
Thermal correction to Enthalpy 0.592635 Eh
Thermal correction to Gibbs Free Energy 0.485060 Eh
Sum of electronic and zero-point Energies -2528.190991 Eh
Sum of electronic and thermal Energies -2528.154613 Eh
Sum of electronic and thermal Enthalpies -2528.153669 Eh
Sum of electronic and thermal Free Energies -2528.261244 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0424 -5.6520 -3.0877 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8311 -211.5975 -246.8486 10.5672 8.5771 8.4042

Report data Creative Commons License
This HTML file Creative Commons License