GENERAL INFO

Title: TSF4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87607
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: -1090.09350980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9732 -3.8714 -5.0588 10.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7342 -105.4103 -39.6443 -1.8803 -32.2550 -15.2608

JOB |

Energies

Energy Value Units
SCF Done: -1090.09350980 Eh
Zero-point correction 0.256027 Eh
Thermal correction to Energy 0.274799 Eh
Thermal correction to Enthalpy 0.275743 Eh
Thermal correction to Gibbs Free Energy 0.205943 Eh
Sum of electronic and zero-point Energies -1089.837483 Eh
Sum of electronic and thermal Energies -1089.818711 Eh
Sum of electronic and thermal Enthalpies -1089.817767 Eh
Sum of electronic and thermal Free Energies -1089.887566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9732 -3.8714 -5.0588 10.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7342 -105.4103 -39.6443 -1.8803 -32.2550 -15.2608

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