GENERAL INFO

Title: TSE9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87618
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H18AuNP
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: -885.550122036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9014 1.9885 2.6457 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4124 -57.2031 -83.0679 1.2558 -1.1105 -2.7450

JOB |

Energies

Energy Value Units
SCF Done: -885.550122036 Eh
Zero-point correction 0.255243 Eh
Thermal correction to Energy 0.271340 Eh
Thermal correction to Enthalpy 0.272284 Eh
Thermal correction to Gibbs Free Energy 0.209776 Eh
Sum of electronic and zero-point Energies -885.294879 Eh
Sum of electronic and thermal Energies -885.278782 Eh
Sum of electronic and thermal Enthalpies -885.277838 Eh
Sum of electronic and thermal Free Energies -885.340346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9014 1.9885 2.6456 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4124 -57.2031 -83.0679 1.2558 -1.1105 -2.7450

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