GENERAL INFO

Title: tsE-A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60464
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: -1670.84179832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2179 -1.7049 1.2679 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5247 -103.7108 -165.8413 10.9402 -4.7736 9.8491

JOB |

Energies

Energy Value Units
SCF Done: -1670.84179832 Eh
Zero-point correction 0.464756 Eh
Thermal correction to Energy 0.498036 Eh
Thermal correction to Enthalpy 0.498980 Eh
Thermal correction to Gibbs Free Energy 0.394507 Eh
Sum of electronic and zero-point Energies -1670.377042 Eh
Sum of electronic and thermal Energies -1670.343763 Eh
Sum of electronic and thermal Enthalpies -1670.342818 Eh
Sum of electronic and thermal Free Energies -1670.447291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2179 -1.7050 1.2679 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5246 -103.7110 -165.8413 10.9402 -4.7736 9.8491

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