GENERAL INFO

Title: TSB8biso_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87679
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22AuNP
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: -1116.51583844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 5.1864 0.1070 5.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9519 -108.1212 -56.8898 1.3564 -2.6451 22.0939

JOB |

Energies

Energy Value Units
SCF Done: -1116.51583844 Eh
Zero-point correction 0.332784 Eh
Thermal correction to Energy 0.353524 Eh
Thermal correction to Enthalpy 0.354469 Eh
Thermal correction to Gibbs Free Energy 0.281239 Eh
Sum of electronic and zero-point Energies -1116.183054 Eh
Sum of electronic and thermal Energies -1116.162314 Eh
Sum of electronic and thermal Enthalpies -1116.161370 Eh
Sum of electronic and thermal Free Energies -1116.234599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 5.1864 0.1070 5.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9519 -108.1212 -56.8898 1.3564 -2.6451 22.0939

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