GENERAL INFO

Title: tsA4-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60638
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

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: -1670.82886663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5240 -3.3023 2.6805 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2011 -117.5346 -179.2686 15.0400 8.6755 0.6279

JOB |

Energies

Energy Value Units
SCF Done: -1670.82886663 Eh
Zero-point correction 0.465935 Eh
Thermal correction to Energy 0.497628 Eh
Thermal correction to Enthalpy 0.498572 Eh
Thermal correction to Gibbs Free Energy 0.399992 Eh
Sum of electronic and zero-point Energies -1670.362932 Eh
Sum of electronic and thermal Energies -1670.331239 Eh
Sum of electronic and thermal Enthalpies -1670.330295 Eh
Sum of electronic and thermal Free Energies -1670.428874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5240 -3.3023 2.6805 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2011 -117.5345 -179.2685 15.0401 8.6756 0.6279

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