GENERAL INFO

Title: TSD2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87664
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.05319653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8821 -3.3055 -3.4526 9.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1310 -103.0785 -43.1396 -7.0349 29.2804 -9.0836

JOB |

Energies

Energy Value Units
SCF Done: -1090.05319653 Eh
Zero-point correction 0.254178 Eh
Thermal correction to Energy 0.273975 Eh
Thermal correction to Enthalpy 0.274920 Eh
Thermal correction to Gibbs Free Energy 0.202738 Eh
Sum of electronic and zero-point Energies -1089.799018 Eh
Sum of electronic and thermal Energies -1089.779221 Eh
Sum of electronic and thermal Enthalpies -1089.778277 Eh
Sum of electronic and thermal Free Energies -1089.850458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8821 -3.3055 -3.4526 9.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1310 -103.0785 -43.1396 -7.0349 29.2804 -9.0836

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