GENERAL INFO

Title: TSE7bN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87624
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17AuNO2P
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: 0 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: -1073.67489196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 0.2034 -4.5159 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8864 -115.0252 -63.8857 -4.0458 -8.4718 -3.7650

JOB |

Energies

Energy Value Units
SCF Done: -1073.67489196 Eh
Zero-point correction 0.255721 Eh
Thermal correction to Energy 0.275237 Eh
Thermal correction to Enthalpy 0.276181 Eh
Thermal correction to Gibbs Free Energy 0.204907 Eh
Sum of electronic and zero-point Energies -1073.419171 Eh
Sum of electronic and thermal Energies -1073.399655 Eh
Sum of electronic and thermal Enthalpies -1073.398711 Eh
Sum of electronic and thermal Free Energies -1073.469985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 0.2034 -4.5159 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8864 -115.0252 -63.8857 -4.0458 -8.4718 -3.7650

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