GENERAL INFO

Title: TSE3b-boat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87641
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: -1074.09490563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5256 -0.4963 -4.1651 6.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7786 -100.1487 -79.5928 0.2689 11.8570 1.8251

JOB |

Energies

Energy Value Units
SCF Done: -1074.09490563 Eh
Zero-point correction 0.270942 Eh
Thermal correction to Energy 0.288866 Eh
Thermal correction to Enthalpy 0.289811 Eh
Thermal correction to Gibbs Free Energy 0.223502 Eh
Sum of electronic and zero-point Energies -1073.823964 Eh
Sum of electronic and thermal Energies -1073.806039 Eh
Sum of electronic and thermal Enthalpies -1073.805095 Eh
Sum of electronic and thermal Free Energies -1073.871404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5257 -0.4963 -4.1651 6.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7786 -100.1487 -79.5928 0.2689 11.8570 1.8251

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