GENERAL INFO

Title: tsA4-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60531
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -1670.84189382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8692 4.1533 2.7452 6.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6451 -137.3105 -175.8236 -12.3747 3.0680 -5.0723

JOB |

Energies

Energy Value Units
SCF Done: -1670.84189382 Eh
Zero-point correction 0.467053 Eh
Thermal correction to Energy 0.498824 Eh
Thermal correction to Enthalpy 0.499769 Eh
Thermal correction to Gibbs Free Energy 0.401224 Eh
Sum of electronic and zero-point Energies -1670.374841 Eh
Sum of electronic and thermal Energies -1670.343069 Eh
Sum of electronic and thermal Enthalpies -1670.342125 Eh
Sum of electronic and thermal Free Energies -1670.440670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8692 4.1533 2.7452 6.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6452 -137.3105 -175.8236 -12.3747 3.0680 -5.0723

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