GENERAL INFO

Title: TSE5N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87628
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H21AuNO4P
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: -1302.78635320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2355 0.1105 -2.5524 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4363 -135.6908 -72.1342 -5.4260 -9.7200 3.4213

JOB |

Energies

Energy Value Units
SCF Done: -1302.78635320 Eh
Zero-point correction 0.319188 Eh
Thermal correction to Energy 0.342650 Eh
Thermal correction to Enthalpy 0.343595 Eh
Thermal correction to Gibbs Free Energy 0.264004 Eh
Sum of electronic and zero-point Energies -1302.467165 Eh
Sum of electronic and thermal Energies -1302.443703 Eh
Sum of electronic and thermal Enthalpies -1302.442759 Eh
Sum of electronic and thermal Free Energies -1302.522350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2355 0.1105 -2.5524 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4363 -135.6908 -72.1341 -5.4260 -9.7200 3.4213

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