GENERAL INFO

Title: TS-HER
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215556
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C28H40N3O7Rh
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1890.82229266 Eh

Spin

S^2

S**2 before annihilation = 0.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
409.2384 -106.9976 -176.4050 458.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
34670.6906 2166.7605 6266.2503 -9104.9000 -15020.6838 3941.7131

JOB |

Energies

Energy Value Units
SCF Done: -1890.82229266 Eh
Zero-point correction 0.662367 Eh
Thermal correction to Energy 0.703685 Eh
Thermal correction to Enthalpy 0.704629 Eh
Thermal correction to Gibbs Free Energy 0.589392 Eh
Sum of electronic and zero-point Energies -1890.159925 Eh
Sum of electronic and thermal Energies -1890.118607 Eh
Sum of electronic and thermal Enthalpies -1890.117663 Eh
Sum of electronic and thermal Free Energies -1890.232900 Eh

Spin

S^2

S**2 before annihilation = 0.7710

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
409.2384 -106.9976 -176.4050 458.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
34670.6910 2166.7609 6266.2500 -9104.9007 -15020.6836 3941.7133

Report data Creative Commons License
This HTML file Creative Commons License