GENERAL INFO

Title: TSE5c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87632
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.08303516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3098 -1.7180 -5.1823 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4529 -102.8073 -60.9381 -2.5991 -28.4095 -11.5785

JOB |

Energies

Energy Value Units
SCF Done: -1074.08303516 Eh
Zero-point correction 0.267247 Eh
Thermal correction to Energy 0.286749 Eh
Thermal correction to Enthalpy 0.287693 Eh
Thermal correction to Gibbs Free Energy 0.216709 Eh
Sum of electronic and zero-point Energies -1073.815789 Eh
Sum of electronic and thermal Energies -1073.796287 Eh
Sum of electronic and thermal Enthalpies -1073.795342 Eh
Sum of electronic and thermal Free Energies -1073.866326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3098 -1.7180 -5.1823 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4530 -102.8073 -60.9380 -2.5991 -28.4095 -11.5785

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