GENERAL INFO

Title: 2_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 32 H 26 Ir 1 N 4 S 2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2354.69754347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4254 -7.2319 2.6617 8.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9058 -180.7249 -205.9315 14.2700 16.5336 -9.0808

JOB |

Energies

Energy Value Units
SCF Done: -2354.69754347 Eh
Zero-point correction 0.505483 Eh
Thermal correction to Energy 0.542014 Eh
Thermal correction to Enthalpy 0.542958 Eh
Thermal correction to Gibbs Free Energy 0.434356 Eh
Sum of electronic and zero-point Energies -2354.192060 Eh
Sum of electronic and thermal Energies -2354.155529 Eh
Sum of electronic and thermal Enthalpies -2354.154585 Eh
Sum of electronic and thermal Free Energies -2354.263188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4160 -7.2107 2.6589 8.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6939 -180.8530 -206.0366 14.4996 16.6215 -9.3574

Report data Creative Commons License
This HTML file Creative Commons License