GENERAL INFO

Title: TSB3d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87689
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.15705642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6924 2.5491 1.1381 5.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4696 -143.5888 -79.3577 2.4090 16.0353 8.5262

JOB |

Energies

Energy Value Units
SCF Done: -1305.15705642 Eh
Zero-point correction 0.351634 Eh
Thermal correction to Energy 0.374546 Eh
Thermal correction to Enthalpy 0.375490 Eh
Thermal correction to Gibbs Free Energy 0.297041 Eh
Sum of electronic and zero-point Energies -1304.805423 Eh
Sum of electronic and thermal Energies -1304.782511 Eh
Sum of electronic and thermal Enthalpies -1304.781567 Eh
Sum of electronic and thermal Free Energies -1304.860015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6924 2.5491 1.1381 5.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4696 -143.5888 -79.3577 2.4090 16.0353 8.5262

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