GENERAL INFO

Title: TSE5N_OMs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87627
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuNO5PS
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: -1738.03375576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 -2.3270 -7.5631 8.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1698 -143.0695 -94.8447 4.6540 -3.4187 4.2989

JOB |

Energies

Energy Value Units
SCF Done: -1738.03375576 Eh
Zero-point correction 0.319752 Eh
Thermal correction to Energy 0.344390 Eh
Thermal correction to Enthalpy 0.345334 Eh
Thermal correction to Gibbs Free Energy 0.262676 Eh
Sum of electronic and zero-point Energies -1737.714003 Eh
Sum of electronic and thermal Energies -1737.689366 Eh
Sum of electronic and thermal Enthalpies -1737.688422 Eh
Sum of electronic and thermal Free Energies -1737.771080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 -2.3270 -7.5631 8.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1698 -143.0695 -94.8447 4.6540 -3.4188 4.2989

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