GENERAL INFO

Title: TS3-4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C28H39N3O7Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1890.23473587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
399.8142 -115.2367 -183.7454 454.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
33061.2483 2571.5377 6841.4676 -9599.9282 -15307.0013 4417.1767

JOB |

Energies

Energy Value Units
SCF Done: -1890.23473587 Eh
Zero-point correction 0.651377 Eh
Thermal correction to Energy 0.693796 Eh
Thermal correction to Enthalpy 0.694740 Eh
Thermal correction to Gibbs Free Energy 0.575108 Eh
Sum of electronic and zero-point Energies -1889.583359 Eh
Sum of electronic and thermal Energies -1889.540940 Eh
Sum of electronic and thermal Enthalpies -1889.539995 Eh
Sum of electronic and thermal Free Energies -1889.659628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
399.8142 -115.2367 -183.7454 454.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
33061.2479 2571.5377 6841.4676 -9599.9281 -15307.0012 4417.1766

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