GENERAL INFO

Title: Fig5TS4a_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478933
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H34O7Si
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: -1674.33314216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8203 2.9321 -0.0039 6.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8698 -184.6690 -183.3849 -3.7999 9.0564 6.9524

JOB |

Energies

Energy Value Units
SCF Done: -1674.33314216 Eh
Zero-point correction 0.538672 Eh
Thermal correction to Energy 0.572398 Eh
Thermal correction to Enthalpy 0.573342 Eh
Thermal correction to Gibbs Free Energy 0.472651 Eh
Sum of electronic and zero-point Energies -1673.794470 Eh
Sum of electronic and thermal Energies -1673.760744 Eh
Sum of electronic and thermal Enthalpies -1673.759800 Eh
Sum of electronic and thermal Free Energies -1673.860492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8203 2.9321 -0.0039 6.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8698 -184.6690 -183.3848 -3.7999 9.0565 6.9523

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