GENERAL INFO

Title: TSInt1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H59AuFeN2O5PS
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3845.08757779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.7325 53.6742 130.2110 147.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5483 190.8717 3112.2788 489.5039 1166.4242 1414.9178

JOB |

Energies

Energy Value Units
SCF Done: -3845.08757779 Eh
Zero-point correction 1.029406 Eh
Thermal correction to Energy 1.098075 Eh
Thermal correction to Enthalpy 1.099019 Eh
Thermal correction to Gibbs Free Energy 0.926485 Eh
Sum of electronic and zero-point Energies -3844.058172 Eh
Sum of electronic and thermal Energies -3843.989503 Eh
Sum of electronic and thermal Enthalpies -3843.988559 Eh
Sum of electronic and thermal Free Energies -3844.161093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.7325 53.6742 130.2111 147.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5469 190.8710 3112.2834 489.5035 1166.4245 1414.9180

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