GENERAL INFO

Title: 8_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 36 H 28 Ir 1 N 3 O 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2528.82745763 Eh

Spin

S^2

S**2 before annihilation = 2.0445

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5517 -8.6924 -6.8661 19.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0588 -249.2274 -284.6971 -0.5680 33.8318 -7.2235

JOB |

Energies

Energy Value Units
SCF Done: -2528.82745763 Eh
Zero-point correction 0.553894 Eh
Thermal correction to Energy 0.591015 Eh
Thermal correction to Enthalpy 0.591960 Eh
Thermal correction to Gibbs Free Energy 0.483442 Eh
Sum of electronic and zero-point Energies -2528.273564 Eh
Sum of electronic and thermal Energies -2528.236442 Eh
Sum of electronic and thermal Enthalpies -2528.235498 Eh
Sum of electronic and thermal Free Energies -2528.344016 Eh

Spin

S^2

S**2 before annihilation = 2.0445

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9218 -9.4540 -6.9705 19.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3302 -248.1388 -287.4853 -0.8998 31.4648 -5.3224

Report data Creative Commons License
This HTML file Creative Commons License