GENERAL INFO

Title: tsZ-B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60542
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H26ClAuO4P
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: -2015.90754066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5606 4.9481 -1.2826 5.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5320 -115.3744 -151.2591 19.7486 9.8006 15.4230

JOB |

Energies

Energy Value Units
SCF Done: -2015.90754066 Eh
Zero-point correction 0.425294 Eh
Thermal correction to Energy 0.455570 Eh
Thermal correction to Enthalpy 0.456514 Eh
Thermal correction to Gibbs Free Energy 0.360678 Eh
Sum of electronic and zero-point Energies -2015.482247 Eh
Sum of electronic and thermal Energies -2015.451970 Eh
Sum of electronic and thermal Enthalpies -2015.451026 Eh
Sum of electronic and thermal Free Energies -2015.546862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5606 4.9481 -1.2826 5.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5319 -115.3744 -151.2591 19.7486 9.8006 15.4230

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