GENERAL INFO

Title: TSE2_SM10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87652
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H20AuNP
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: -1001.07624360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -2.8744 -3.9734 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9502 -97.6062 -52.4262 -0.3188 12.4791 -9.4213

JOB |

Energies

Energy Value Units
SCF Done: -1001.07624360 Eh
Zero-point correction 0.293664 Eh
Thermal correction to Energy 0.313226 Eh
Thermal correction to Enthalpy 0.314170 Eh
Thermal correction to Gibbs Free Energy 0.242146 Eh
Sum of electronic and zero-point Energies -1000.782580 Eh
Sum of electronic and thermal Energies -1000.763018 Eh
Sum of electronic and thermal Enthalpies -1000.762073 Eh
Sum of electronic and thermal Free Energies -1000.834098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -2.8744 -3.9734 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9502 -97.6062 -52.4262 -0.3188 12.4791 -9.4213

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