GENERAL INFO

Title: /H TS1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271398
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C22H34O7Si
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1674.34433399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 1.8057 1.3435 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2140 -164.2894 -193.2814 -7.8580 6.4245 3.4998

JOB |

Energies

Energy Value Units
SCF Done: -1674.34433399 Eh
Zero-point correction 0.538648 Eh
Thermal correction to Energy 0.572257 Eh
Thermal correction to Enthalpy 0.573201 Eh
Thermal correction to Gibbs Free Energy 0.473528 Eh
Sum of electronic and zero-point Energies -1673.805686 Eh
Sum of electronic and thermal Energies -1673.772077 Eh
Sum of electronic and thermal Enthalpies -1673.771133 Eh
Sum of electronic and thermal Free Energies -1673.870806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 1.8057 1.3435 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2140 -164.2894 -193.2814 -7.8580 6.4245 3.4998

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