GENERAL INFO

Title: tsCrot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60534
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H27AuO4P
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 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: -1556.30679020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8639 11.3758 -0.1945 14.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2901 -12.2930 -166.8635 -32.7038 -12.0412 5.0705

JOB |

Energies

Energy Value Units
SCF Done: -1556.30679020 Eh
Zero-point correction 0.434267 Eh
Thermal correction to Energy 0.463875 Eh
Thermal correction to Enthalpy 0.464820 Eh
Thermal correction to Gibbs Free Energy 0.368760 Eh
Sum of electronic and zero-point Energies -1555.872523 Eh
Sum of electronic and thermal Energies -1555.842915 Eh
Sum of electronic and thermal Enthalpies -1555.841971 Eh
Sum of electronic and thermal Free Energies -1555.938030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8639 11.3758 -0.1945 14.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2901 -12.2931 -166.8635 -32.7039 -12.0412 5.0705

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