GENERAL INFO

Title: TSA1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64713
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 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: -830.261856415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -0.3796 -0.5119 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7815 -31.1061 -85.9422 0.8453 0.4598 -1.5860

JOB |

Energies

Energy Value Units
SCF Done: -830.261856415 Eh
Zero-point correction 0.229273 Eh
Thermal correction to Energy 0.245380 Eh
Thermal correction to Enthalpy 0.246325 Eh
Thermal correction to Gibbs Free Energy 0.183478 Eh
Sum of electronic and zero-point Energies -830.032584 Eh
Sum of electronic and thermal Energies -830.016476 Eh
Sum of electronic and thermal Enthalpies -830.015532 Eh
Sum of electronic and thermal Free Energies -830.078378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -0.3796 -0.5119 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7815 -31.1061 -85.9422 0.8453 0.4598 -1.5860

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