GENERAL INFO

Title: /3b_tBu 3b_tbu_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305523
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H36N2O4Si
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: -1711.77843108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 -1.2483 2.5215 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5709 -190.4046 -193.6820 -14.3974 -16.6989 -2.9027

JOB |

Energies

Energy Value Units
SCF Done: -1711.77843108 Eh
Zero-point correction 0.586403 Eh
Thermal correction to Energy 0.620693 Eh
Thermal correction to Enthalpy 0.621637 Eh
Thermal correction to Gibbs Free Energy 0.522053 Eh
Sum of electronic and zero-point Energies -1711.192029 Eh
Sum of electronic and thermal Energies -1711.157738 Eh
Sum of electronic and thermal Enthalpies -1711.156794 Eh
Sum of electronic and thermal Free Energies -1711.256378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 -1.2483 2.5215 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5709 -190.4046 -193.6820 -14.3974 -16.6989 -2.9027

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