GENERAL INFO

Title: /3a_Me 3a_me_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305530
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: -1593.89644731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 -1.7260 2.2544 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2409 -161.8483 -174.0907 -6.9185 -13.8134 1.4367

JOB |

Energies

Energy Value Units
SCF Done: -1593.89644731 Eh
Zero-point correction 0.501201 Eh
Thermal correction to Energy 0.531684 Eh
Thermal correction to Enthalpy 0.532628 Eh
Thermal correction to Gibbs Free Energy 0.440061 Eh
Sum of electronic and zero-point Energies -1593.395246 Eh
Sum of electronic and thermal Energies -1593.364763 Eh
Sum of electronic and thermal Enthalpies -1593.363819 Eh
Sum of electronic and thermal Free Energies -1593.456387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 -1.7260 2.2544 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2409 -161.8483 -174.0906 -6.9185 -13.8134 1.4367

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