GENERAL INFO

Title: TSE5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87630
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 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: -1074.09077197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8658 -2.6249 4.6185 7.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4736 -109.9971 -18.1138 -4.8940 -18.9203 -4.4250

JOB |

Energies

Energy Value Units
SCF Done: -1074.09077197 Eh
Zero-point correction 0.268470 Eh
Thermal correction to Energy 0.287719 Eh
Thermal correction to Enthalpy 0.288664 Eh
Thermal correction to Gibbs Free Energy 0.218920 Eh
Sum of electronic and zero-point Energies -1073.822302 Eh
Sum of electronic and thermal Energies -1073.803053 Eh
Sum of electronic and thermal Enthalpies -1073.802108 Eh
Sum of electronic and thermal Free Energies -1073.871852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8659 -2.6249 4.6185 7.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4736 -109.9971 -18.1139 -4.8940 -18.9203 -4.4250

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