GENERAL INFO

Title: /TS_and_displacement_SiMe2Ph SiMe2Ph-HSi-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321083
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C51H51FeN5Si
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: 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: -2660.25667797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 5.1998 -6.0101 8.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3977 -310.5029 -334.2026 0.7893 1.3505 6.9176

JOB |

Energies

Energy Value Units
SCF Done: -2660.25667797 Eh
Zero-point correction 0.899029 Eh
Thermal correction to Energy 0.951666 Eh
Thermal correction to Enthalpy 0.952610 Eh
Thermal correction to Gibbs Free Energy 0.814717 Eh
Sum of electronic and zero-point Energies -2659.357649 Eh
Sum of electronic and thermal Energies -2659.305012 Eh
Sum of electronic and thermal Enthalpies -2659.304068 Eh
Sum of electronic and thermal Free Energies -2659.441961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3692 5.1998 -6.0101 8.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3977 -310.5029 -334.2026 0.7893 1.3505 6.9176

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