GENERAL INFO

Title: TSE2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87656
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: -1074.06449611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4777 6.1381 -3.9174 7.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6834 -110.7105 -52.4996 -0.5591 4.9887 41.4601

JOB |

Energies

Energy Value Units
SCF Done: -1074.06449611 Eh
Zero-point correction 0.266639 Eh
Thermal correction to Energy 0.286488 Eh
Thermal correction to Enthalpy 0.287432 Eh
Thermal correction to Gibbs Free Energy 0.215802 Eh
Sum of electronic and zero-point Energies -1073.797858 Eh
Sum of electronic and thermal Energies -1073.778008 Eh
Sum of electronic and thermal Enthalpies -1073.777064 Eh
Sum of electronic and thermal Free Energies -1073.848694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 6.1381 -3.9174 7.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6834 -110.7105 -52.4996 -0.5591 4.9887 41.4601

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