GENERAL INFO

Title: TSB3ciso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87690
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.16823701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 2.5483 -6.6979 8.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4031 -131.0590 -123.7632 -4.4423 -1.5305 -6.0153

JOB |

Energies

Energy Value Units
SCF Done: -1305.16823701 Eh
Zero-point correction 0.351821 Eh
Thermal correction to Energy 0.374849 Eh
Thermal correction to Enthalpy 0.375793 Eh
Thermal correction to Gibbs Free Energy 0.296744 Eh
Sum of electronic and zero-point Energies -1304.816416 Eh
Sum of electronic and thermal Energies -1304.793388 Eh
Sum of electronic and thermal Enthalpies -1304.792444 Eh
Sum of electronic and thermal Free Energies -1304.871493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 2.5483 -6.6979 8.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4032 -131.0590 -123.7631 -4.4423 -1.5304 -6.0153

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