GENERAL INFO

Title: Red_T6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C30H25OPSi
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 373.150 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 1,4-Dioxane
Eps= 2.079130
Eps(inf)= 1.922800

JOB |

Energies

Energy Value Units
SCF Done: -1864.28726227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8071 -2.2700 3.4071 8.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1683 -188.8789 -195.8045 9.2774 -4.6429 7.1501

JOB |

Energies

Energy Value Units
SCF Done: -1864.28402882 Eh
Zero-point correction 0.461195 Eh
Thermal correction to Energy 0.502898 Eh
Thermal correction to Enthalpy 0.504079 Eh
Thermal correction to Gibbs Free Energy 0.375868 Eh
Sum of electronic and zero-point Energies -1863.822834 Eh
Sum of electronic and thermal Energies -1863.781131 Eh
Sum of electronic and thermal Enthalpies -1863.779950 Eh
Sum of electronic and thermal Free Energies -1863.908161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8614 -2.2826 3.4418 8.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9772 -188.7017 -195.7330 9.3400 -4.6819 7.1818

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