GENERAL INFO

Title: TSE3a-boat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87643
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.09755206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 -4.4531 -5.3401 7.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0806 -101.0166 -85.7451 -0.3745 -2.4870 -12.4490

JOB |

Energies

Energy Value Units
SCF Done: -1074.09755206 Eh
Zero-point correction 0.271150 Eh
Thermal correction to Energy 0.289015 Eh
Thermal correction to Enthalpy 0.289959 Eh
Thermal correction to Gibbs Free Energy 0.223526 Eh
Sum of electronic and zero-point Energies -1073.826402 Eh
Sum of electronic and thermal Energies -1073.808537 Eh
Sum of electronic and thermal Enthalpies -1073.807593 Eh
Sum of electronic and thermal Free Energies -1073.874026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 -4.4531 -5.3401 7.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0806 -101.0166 -85.7451 -0.3745 -2.4870 -12.4489

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