GENERAL INFO

Title: /3a_Me 3a_me_TS2_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305528
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: -1593.86740111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6242 -1.0365 2.6974 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7790 -178.2013 -165.1764 -15.5211 -6.6539 2.7242

JOB |

Energies

Energy Value Units
SCF Done: -1593.86740111 Eh
Zero-point correction 0.498633 Eh
Thermal correction to Energy 0.529571 Eh
Thermal correction to Enthalpy 0.530515 Eh
Thermal correction to Gibbs Free Energy 0.438181 Eh
Sum of electronic and zero-point Energies -1593.368768 Eh
Sum of electronic and thermal Energies -1593.337830 Eh
Sum of electronic and thermal Enthalpies -1593.336886 Eh
Sum of electronic and thermal Free Energies -1593.429220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6242 -1.0365 2.6974 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7790 -178.2013 -165.1764 -15.5211 -6.6539 2.7242

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