GENERAL INFO

Title: TS1a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108244
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C48H46BrF15AuNP
Calculation type: Geometry optimization TS
Method(s): RBP86 - 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 ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -3899.61038156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5453 36.3595 32.5585 49.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.2148 -129.6280 -139.1944 -60.6867 -45.6058 247.7995

JOB |

Energies

Energy Value Units
SCF Done: -3899.61038156 Eh
Zero-point correction 0.831621 Eh
Thermal correction to Energy 0.899508 Eh
Thermal correction to Enthalpy 0.900452 Eh
Thermal correction to Gibbs Free Energy 0.719275 Eh
Sum of electronic and zero-point Energies -3898.778761 Eh
Sum of electronic and thermal Energies -3898.710873 Eh
Sum of electronic and thermal Enthalpies -3898.709929 Eh
Sum of electronic and thermal Free Energies -3898.891106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5454 36.3595 32.5585 49.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.2147 -129.6284 -139.1946 -60.6872 -45.6062 247.7993

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