GENERAL INFO

Title: TSE3diso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113286
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: -1074.10066892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6653 -2.1335 -6.6479 8.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3053 -105.1141 -86.5720 -3.0026 -9.0698 -15.9600

JOB |

Energies

Energy Value Units
SCF Done: -1074.10066892 Eh
Zero-point correction 0.270162 Eh
Thermal correction to Energy 0.288524 Eh
Thermal correction to Enthalpy 0.289468 Eh
Thermal correction to Gibbs Free Energy 0.222030 Eh
Sum of electronic and zero-point Energies -1073.830507 Eh
Sum of electronic and thermal Energies -1073.812145 Eh
Sum of electronic and thermal Enthalpies -1073.811201 Eh
Sum of electronic and thermal Free Energies -1073.878639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6653 -2.1335 -6.6479 8.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3053 -105.1141 -86.5720 -3.0026 -9.0698 -15.9600

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