GENERAL INFO

Title: Fig71stTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478942
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C35H55O8Si2
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2546.76764074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8953 -5.8526 2.1286 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0027 -242.6324 -257.3784 14.3624 -9.4207 6.9565

JOB |

Energies

Energy Value Units
SCF Done: -2546.76764074 Eh
Zero-point correction 0.854457 Eh
Thermal correction to Energy 0.906486 Eh
Thermal correction to Enthalpy 0.907430 Eh
Thermal correction to Gibbs Free Energy 0.769592 Eh
Sum of electronic and zero-point Energies -2545.913184 Eh
Sum of electronic and thermal Energies -2545.861155 Eh
Sum of electronic and thermal Enthalpies -2545.860211 Eh
Sum of electronic and thermal Free Energies -2545.998049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8953 -5.8526 2.1286 7.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0027 -242.6324 -257.3784 14.3624 -9.4207 6.9565

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