GENERAL INFO

Title: TSF3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87611
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: -1090.05531851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 3.8910 2.0384 4.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2961 -107.9366 -36.3964 -0.2207 -4.7761 11.8542

JOB |

Energies

Energy Value Units
SCF Done: -1090.05531851 Eh
Zero-point correction 0.256946 Eh
Thermal correction to Energy 0.275140 Eh
Thermal correction to Enthalpy 0.276084 Eh
Thermal correction to Gibbs Free Energy 0.209397 Eh
Sum of electronic and zero-point Energies -1089.798372 Eh
Sum of electronic and thermal Energies -1089.780179 Eh
Sum of electronic and thermal Enthalpies -1089.779235 Eh
Sum of electronic and thermal Free Energies -1089.845922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 3.8910 2.0384 4.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2961 -107.9366 -36.3963 -0.2207 -4.7761 11.8542

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