GENERAL INFO

Title: TSE5N-CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87629
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.10394853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.5860 -0.2741 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9464 -103.1765 -40.3155 -4.3870 -16.7602 -11.0773

JOB |

Energies

Energy Value Units
SCF Done: -1074.10394853 Eh
Zero-point correction 0.270245 Eh
Thermal correction to Energy 0.288801 Eh
Thermal correction to Enthalpy 0.289746 Eh
Thermal correction to Gibbs Free Energy 0.221200 Eh
Sum of electronic and zero-point Energies -1073.833704 Eh
Sum of electronic and thermal Energies -1073.815147 Eh
Sum of electronic and thermal Enthalpies -1073.814203 Eh
Sum of electronic and thermal Free Energies -1073.882748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.5860 -0.2741 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9464 -103.1765 -40.3154 -4.3870 -16.7602 -11.0773

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