GENERAL INFO

Title: TSE5cN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87631
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: -1074.08294748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1791 -2.9008 -3.8485 12.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0628 -104.5097 -48.0475 -7.5244 -45.0870 -16.5910

JOB |

Energies

Energy Value Units
SCF Done: -1074.08294748 Eh
Zero-point correction 0.267280 Eh
Thermal correction to Energy 0.286303 Eh
Thermal correction to Enthalpy 0.287247 Eh
Thermal correction to Gibbs Free Energy 0.217154 Eh
Sum of electronic and zero-point Energies -1073.815667 Eh
Sum of electronic and thermal Energies -1073.796645 Eh
Sum of electronic and thermal Enthalpies -1073.795700 Eh
Sum of electronic and thermal Free Energies -1073.865794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1791 -2.9008 -3.8485 12.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0628 -104.5098 -48.0475 -7.5244 -45.0870 -16.5910

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