GENERAL INFO

Title: tsE-A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60597
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 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: -1670.83503495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1130 1.7171 1.2456 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6499 -114.0200 -166.1064 -15.9124 0.1560 -1.8932

JOB |

Energies

Energy Value Units
SCF Done: -1670.83503495 Eh
Zero-point correction 0.467152 Eh
Thermal correction to Energy 0.499230 Eh
Thermal correction to Enthalpy 0.500174 Eh
Thermal correction to Gibbs Free Energy 0.399333 Eh
Sum of electronic and zero-point Energies -1670.367883 Eh
Sum of electronic and thermal Energies -1670.335805 Eh
Sum of electronic and thermal Enthalpies -1670.334861 Eh
Sum of electronic and thermal Free Energies -1670.435702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1130 1.7171 1.2456 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6500 -114.0201 -166.1064 -15.9123 0.1560 -1.8932

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