GENERAL INFO

Title: TSB6biso_c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87680
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 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: -1116.56075547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3613 -0.4682 -0.8493 4.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3885 -121.5584 -63.4161 4.3137 31.6449 8.0964

JOB |

Energies

Energy Value Units
SCF Done: -1116.56075547 Eh
Zero-point correction 0.334099 Eh
Thermal correction to Energy 0.354951 Eh
Thermal correction to Enthalpy 0.355895 Eh
Thermal correction to Gibbs Free Energy 0.282018 Eh
Sum of electronic and zero-point Energies -1116.226656 Eh
Sum of electronic and thermal Energies -1116.205804 Eh
Sum of electronic and thermal Enthalpies -1116.204860 Eh
Sum of electronic and thermal Free Energies -1116.278738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3613 -0.4683 -0.8493 4.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3885 -121.5584 -63.4162 4.3137 31.6449 8.0963

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