GENERAL INFO

Title: TSB8bisoH-protodemet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87677
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO2P
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: -1345.69105567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 -2.9746 6.5537 7.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4551 -133.6404 -64.8675 5.1559 -4.2084 39.9979

JOB |

Energies

Energy Value Units
SCF Done: -1345.69105567 Eh
Zero-point correction 0.396881 Eh
Thermal correction to Energy 0.423225 Eh
Thermal correction to Enthalpy 0.424169 Eh
Thermal correction to Gibbs Free Energy 0.337427 Eh
Sum of electronic and zero-point Energies -1345.294175 Eh
Sum of electronic and thermal Energies -1345.267831 Eh
Sum of electronic and thermal Enthalpies -1345.266887 Eh
Sum of electronic and thermal Free Energies -1345.353629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 -2.9747 6.5536 7.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4551 -133.6405 -64.8676 5.1559 -4.2084 39.9979

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