GENERAL INFO

Title: /Hammett TS_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271433
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C28H38O7Si
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: -1905.32221639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 1.3652 -0.0219 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1742 -202.6181 -225.0451 4.9624 9.2804 9.0673

JOB |

Energies

Energy Value Units
SCF Done: -1905.32221639 Eh
Zero-point correction 0.620493 Eh
Thermal correction to Energy 0.658723 Eh
Thermal correction to Enthalpy 0.659667 Eh
Thermal correction to Gibbs Free Energy 0.549223 Eh
Sum of electronic and zero-point Energies -1904.701723 Eh
Sum of electronic and thermal Energies -1904.663493 Eh
Sum of electronic and thermal Enthalpies -1904.662549 Eh
Sum of electronic and thermal Free Energies -1904.772994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 1.3652 -0.0219 1.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1742 -202.6181 -225.0451 4.9624 9.2804 9.0673

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