GENERAL INFO

Title: /3c_iPr 3c_ipr_TS2_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305517
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H34N2O4Si
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1672.44353790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7173 -6.7204 -0.4578 9.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8695 -171.6814 -205.2809 -7.0100 8.3031 12.4872

JOB |

Energies

Energy Value Units
SCF Done: -1672.44353790 Eh
Zero-point correction 0.556189 Eh
Thermal correction to Energy 0.589347 Eh
Thermal correction to Enthalpy 0.590291 Eh
Thermal correction to Gibbs Free Energy 0.493219 Eh
Sum of electronic and zero-point Energies -1671.887349 Eh
Sum of electronic and thermal Energies -1671.854191 Eh
Sum of electronic and thermal Enthalpies -1671.853247 Eh
Sum of electronic and thermal Free Energies -1671.950319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7173 -6.7204 -0.4578 9.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8695 -171.6814 -205.2808 -7.0100 8.3031 12.4872

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