GENERAL INFO

Title: /TS_and_displacement_SiMe2Ph SiMe2Ph-forward_displacement
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321084
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C51H51FeN5Si
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2660.25652984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1135 2.4862 -3.9179 4.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5550 -305.4877 -329.5463 3.1772 -0.1045 -0.6784

JOB |

Energies

Energy Value Units
SCF Done: -2660.25652984 Eh
Zero-point correction 0.899781 Eh
Thermal correction to Energy 0.953378 Eh
Thermal correction to Enthalpy 0.954322 Eh
Thermal correction to Gibbs Free Energy 0.812848 Eh
Sum of electronic and zero-point Energies -2659.356749 Eh
Sum of electronic and thermal Energies -2659.303152 Eh
Sum of electronic and thermal Enthalpies -2659.302208 Eh
Sum of electronic and thermal Free Energies -2659.443681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1135 2.4862 -3.9179 4.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5550 -305.4877 -329.5463 3.1772 -0.1045 -0.6784

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