GENERAL INFO

Title: tsBrot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60669
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H26ClAuO4P
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: -2015.89928194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9497 9.6989 -1.5649 11.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5595 -37.3856 -178.4715 -2.9944 -10.0584 -5.4682

JOB |

Energies

Energy Value Units
SCF Done: -2015.89928194 Eh
Zero-point correction 0.424599 Eh
Thermal correction to Energy 0.455326 Eh
Thermal correction to Enthalpy 0.456270 Eh
Thermal correction to Gibbs Free Energy 0.357530 Eh
Sum of electronic and zero-point Energies -2015.474683 Eh
Sum of electronic and thermal Energies -2015.443956 Eh
Sum of electronic and thermal Enthalpies -2015.443012 Eh
Sum of electronic and thermal Free Energies -2015.541752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9497 9.6989 -1.5649 11.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5596 -37.3856 -178.4715 -2.9944 -10.0584 -5.4683

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