GENERAL INFO

Title: TSB3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87691
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: -1305.17302273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 2.4518 1.8481 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9161 -131.8431 -74.6504 6.7077 -3.2541 4.9278

JOB |

Energies

Energy Value Units
SCF Done: -1305.17302273 Eh
Zero-point correction 0.352414 Eh
Thermal correction to Energy 0.375150 Eh
Thermal correction to Enthalpy 0.376094 Eh
Thermal correction to Gibbs Free Energy 0.298382 Eh
Sum of electronic and zero-point Energies -1304.820609 Eh
Sum of electronic and thermal Energies -1304.797873 Eh
Sum of electronic and thermal Enthalpies -1304.796929 Eh
Sum of electronic and thermal Free Energies -1304.874641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 2.4518 1.8481 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9161 -131.8432 -74.6504 6.7077 -3.2541 4.9278

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