GENERAL INFO

Title: TSpreA7ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67132
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H38BrAuO2P
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 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: -1501.90382382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9019 7.0094 1.0240 7.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4965 -47.8043 -168.4509 8.5971 -0.1923 4.6952

JOB |

Energies

Energy Value Units
SCF Done: -1501.90382382 Eh
Zero-point correction 0.556779 Eh
Thermal correction to Energy 0.593261 Eh
Thermal correction to Enthalpy 0.594205 Eh
Thermal correction to Gibbs Free Energy 0.481701 Eh
Sum of electronic and zero-point Energies -1501.347044 Eh
Sum of electronic and thermal Energies -1501.310563 Eh
Sum of electronic and thermal Enthalpies -1501.309619 Eh
Sum of electronic and thermal Free Energies -1501.422123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9019 7.0093 1.0240 7.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4965 -47.8043 -168.4509 8.5971 -0.1922 4.6952

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