GENERAL INFO

Title: TSB2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67170
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H27AuP
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -1331.62488370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 4.2045 0.5469 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0407 -130.0193 -155.0843 -2.4794 2.4381 0.3899

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Energies

Energy Value Units
SCF Done: -1331.62456652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 4.2343 0.5275 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3472 -131.2068 -155.1034 -2.4440 2.2133 0.3849

JOB |

Energies

Energy Value Units
SCF Done: -1331.62456652 Eh
Zero-point correction 0.426548 Eh
Thermal correction to Energy 0.453199 Eh
Thermal correction to Enthalpy 0.454143 Eh
Thermal correction to Gibbs Free Energy 0.367302 Eh
Sum of electronic and zero-point Energies -1331.198019 Eh
Sum of electronic and thermal Energies -1331.171368 Eh
Sum of electronic and thermal Enthalpies -1331.170424 Eh
Sum of electronic and thermal Free Energies -1331.257264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 4.2343 0.5275 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3471 -131.2068 -155.1034 -2.4440 2.2133 0.3850

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