GENERAL INFO

Title: /3b_tBu 3b_tbu_TS2_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305522
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: -1711.73886707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2840 -6.9314 -0.1206 9.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5371 -173.8789 -212.8682 -4.7882 8.5316 10.2743

JOB |

Energies

Energy Value Units
SCF Done: -1711.73886707 Eh
Zero-point correction 0.584166 Eh
Thermal correction to Energy 0.618664 Eh
Thermal correction to Enthalpy 0.619608 Eh
Thermal correction to Gibbs Free Energy 0.520000 Eh
Sum of electronic and zero-point Energies -1711.154702 Eh
Sum of electronic and thermal Energies -1711.120203 Eh
Sum of electronic and thermal Enthalpies -1711.119259 Eh
Sum of electronic and thermal Free Energies -1711.218867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2840 -6.9314 -0.1206 9.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5371 -173.8790 -212.8682 -4.7882 8.5317 10.2743

Report data Creative Commons License
This HTML file Creative Commons License