GENERAL INFO

Title: TSD3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87662
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: -1090.04458423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 -3.0232 -6.0255 7.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4055 -101.6372 -86.2603 -3.8977 3.3099 -5.9157

JOB |

Energies

Energy Value Units
SCF Done: -1090.04458423 Eh
Zero-point correction 0.257150 Eh
Thermal correction to Energy 0.275203 Eh
Thermal correction to Enthalpy 0.276148 Eh
Thermal correction to Gibbs Free Energy 0.209391 Eh
Sum of electronic and zero-point Energies -1089.787434 Eh
Sum of electronic and thermal Energies -1089.769381 Eh
Sum of electronic and thermal Enthalpies -1089.768437 Eh
Sum of electronic and thermal Free Energies -1089.835194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 -3.0232 -6.0255 7.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4055 -101.6372 -86.2603 -3.8977 3.3099 -5.9158

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