GENERAL INFO

Title: TSE11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87657
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuNO2P
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: 0 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: -1114.18517699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 9.1772 -0.9921 9.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5770 -121.2342 -128.4504 0.0450 -4.2073 18.7470

JOB |

Energies

Energy Value Units
SCF Done: -1114.18517699 Eh
Zero-point correction 0.301790 Eh
Thermal correction to Energy 0.323458 Eh
Thermal correction to Enthalpy 0.324402 Eh
Thermal correction to Gibbs Free Energy 0.248882 Eh
Sum of electronic and zero-point Energies -1113.883387 Eh
Sum of electronic and thermal Energies -1113.861719 Eh
Sum of electronic and thermal Enthalpies -1113.860775 Eh
Sum of electronic and thermal Free Energies -1113.936295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 9.1772 -0.9921 9.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5770 -121.2342 -128.4504 0.0450 -4.2073 18.7470

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