GENERAL INFO

Title: /1t 1t_TS2_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305512
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H33NO6Si
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: -1615.12074482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 -1.9959 3.3289 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5273 -160.2634 -183.2713 7.1044 -6.8968 4.5595

JOB |

Energies

Energy Value Units
SCF Done: -1615.12074482 Eh
Zero-point correction 0.523889 Eh
Thermal correction to Energy 0.556203 Eh
Thermal correction to Enthalpy 0.557147 Eh
Thermal correction to Gibbs Free Energy 0.461653 Eh
Sum of electronic and zero-point Energies -1614.596856 Eh
Sum of electronic and thermal Energies -1614.564542 Eh
Sum of electronic and thermal Enthalpies -1614.563598 Eh
Sum of electronic and thermal Free Energies -1614.659092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 -1.9960 3.3289 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5273 -160.2634 -183.2712 7.1044 -6.8968 4.5595

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