GENERAL INFO

Title: Figure2_TS56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314207
Program: Gaussian 16 ES64L-G16RevA.03
Author: Cao, Yumeng
Formula: C25H27CrNO5SiS
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3133.56771471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7469 6.3601 3.4184 10.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8155 -230.1213 -217.5097 18.6378 4.3101 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -3133.56771471 Eh
Zero-point correction 0.463197 Eh
Thermal correction to Energy 0.500604 Eh
Thermal correction to Enthalpy 0.501548 Eh
Thermal correction to Gibbs Free Energy 0.392334 Eh
Sum of electronic and zero-point Energies -3133.104518 Eh
Sum of electronic and thermal Energies -3133.067111 Eh
Sum of electronic and thermal Enthalpies -3133.066167 Eh
Sum of electronic and thermal Free Energies -3133.175380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7469 6.3601 3.4184 10.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8156 -230.1213 -217.5097 18.6378 4.3102 -0.8310

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