GENERAL INFO

Title: tsZ-A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60622
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

Frozen section

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: -1670.84245646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 3.6008 -0.5310 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0486 -120.1672 -148.4521 -25.2052 -4.7721 18.9122

JOB |

Energies

Energy Value Units
SCF Done: -1670.84245646 Eh
Zero-point correction 0.467730 Eh
Thermal correction to Energy 0.499404 Eh
Thermal correction to Enthalpy 0.500348 Eh
Thermal correction to Gibbs Free Energy 0.400431 Eh
Sum of electronic and zero-point Energies -1670.374726 Eh
Sum of electronic and thermal Energies -1670.343052 Eh
Sum of electronic and thermal Enthalpies -1670.342108 Eh
Sum of electronic and thermal Free Energies -1670.442026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 3.6008 -0.5310 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0485 -120.1672 -148.4521 -25.2052 -4.7721 18.9122

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