GENERAL INFO

Title: tsZ-B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60615
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: -2015.89765050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6587 -0.8041 -0.0950 8.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8232 -148.7837 -158.5043 -8.4929 -17.5785 -6.5580

JOB |

Energies

Energy Value Units
SCF Done: -2015.89765050 Eh
Zero-point correction 0.423373 Eh
Thermal correction to Energy 0.454901 Eh
Thermal correction to Enthalpy 0.455845 Eh
Thermal correction to Gibbs Free Energy 0.355423 Eh
Sum of electronic and zero-point Energies -2015.474278 Eh
Sum of electronic and thermal Energies -2015.442749 Eh
Sum of electronic and thermal Enthalpies -2015.441805 Eh
Sum of electronic and thermal Free Energies -2015.542227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6587 -0.8041 -0.0950 8.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8231 -148.7838 -158.5043 -8.4929 -17.5785 -6.5580

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