GENERAL INFO

Title: /3a_Me 3a_me_TS2_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C23H30N2O4Si
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: -1593.85158439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3503 -6.1972 0.2366 9.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6099 -159.6347 -195.9536 -6.3719 6.8009 8.4845

JOB |

Energies

Energy Value Units
SCF Done: -1593.85158439 Eh
Zero-point correction 0.499056 Eh
Thermal correction to Energy 0.529567 Eh
Thermal correction to Enthalpy 0.530512 Eh
Thermal correction to Gibbs Free Energy 0.439268 Eh
Sum of electronic and zero-point Energies -1593.352528 Eh
Sum of electronic and thermal Energies -1593.322017 Eh
Sum of electronic and thermal Enthalpies -1593.321073 Eh
Sum of electronic and thermal Free Energies -1593.412316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3504 -6.1972 0.2366 9.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6099 -159.6346 -195.9536 -6.3719 6.8009 8.4845

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