GENERAL INFO

Title: /1t 1t_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305513
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: -1615.14931638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6485 0.1189 4.5714 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7347 -174.3600 -174.2917 21.8270 -4.2129 6.2402

JOB |

Energies

Energy Value Units
SCF Done: -1615.14931638 Eh
Zero-point correction 0.524790 Eh
Thermal correction to Energy 0.557307 Eh
Thermal correction to Enthalpy 0.558251 Eh
Thermal correction to Gibbs Free Energy 0.461136 Eh
Sum of electronic and zero-point Energies -1614.624526 Eh
Sum of electronic and thermal Energies -1614.592009 Eh
Sum of electronic and thermal Enthalpies -1614.591065 Eh
Sum of electronic and thermal Free Energies -1614.688180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6485 0.1189 4.5714 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7347 -174.3600 -174.2917 21.8269 -4.2129 6.2402

Report data Creative Commons License
This HTML file Creative Commons License