GENERAL INFO

Title: Fig8TS2m_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H33NO9Si
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: -1878.78455507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0381 -1.5198 -1.9728 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8164 -195.0875 -207.7713 4.2150 15.7361 -11.5422

JOB |

Energies

Energy Value Units
SCF Done: -1878.78455507 Eh
Zero-point correction 0.542274 Eh
Thermal correction to Energy 0.578342 Eh
Thermal correction to Enthalpy 0.579286 Eh
Thermal correction to Gibbs Free Energy 0.474246 Eh
Sum of electronic and zero-point Energies -1878.242281 Eh
Sum of electronic and thermal Energies -1878.206214 Eh
Sum of electronic and thermal Enthalpies -1878.205269 Eh
Sum of electronic and thermal Free Energies -1878.310309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0381 -1.5198 -1.9728 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8165 -195.0877 -207.7713 4.2151 15.7362 -11.5421

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