GENERAL INFO

Title: tsA4b-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60500
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: -1670.84053774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -1.5042 -8.4921 8.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7324 -169.6926 -147.1482 0.9588 -5.0981 8.5101

JOB |

Energies

Energy Value Units
SCF Done: -1670.84053774 Eh
Zero-point correction 0.466228 Eh
Thermal correction to Energy 0.498416 Eh
Thermal correction to Enthalpy 0.499360 Eh
Thermal correction to Gibbs Free Energy 0.399199 Eh
Sum of electronic and zero-point Energies -1670.374310 Eh
Sum of electronic and thermal Energies -1670.342122 Eh
Sum of electronic and thermal Enthalpies -1670.341178 Eh
Sum of electronic and thermal Free Energies -1670.441339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -1.5043 -8.4921 8.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7323 -169.6926 -147.1483 0.9588 -5.0981 8.5101

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