GENERAL INFO

Title: tsE-F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60495
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
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 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: -1819.02533354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 0.9413 -1.3677 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8901 -110.4268 -166.0547 -1.7110 -3.4496 -4.7494

JOB |

Energies

Energy Value Units
SCF Done: -1819.02533354 Eh
Zero-point correction 0.408490 Eh
Thermal correction to Energy 0.435959 Eh
Thermal correction to Enthalpy 0.436903 Eh
Thermal correction to Gibbs Free Energy 0.348439 Eh
Sum of electronic and zero-point Energies -1818.616844 Eh
Sum of electronic and thermal Energies -1818.589375 Eh
Sum of electronic and thermal Enthalpies -1818.588430 Eh
Sum of electronic and thermal Free Energies -1818.676894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 0.9413 -1.3677 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8902 -110.4269 -166.0547 -1.7111 -3.4496 -4.7494

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