GENERAL INFO

Title: TS2_SM5_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87732
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H25AuP
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: -1254.17851031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4470 -0.1120 0.6706 5.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5953 -139.3750 -77.7718 1.9040 11.6883 -2.0415

JOB |

Energies

Energy Value Units
SCF Done: -1254.17851031 Eh
Zero-point correction 0.391192 Eh
Thermal correction to Energy 0.416291 Eh
Thermal correction to Enthalpy 0.417235 Eh
Thermal correction to Gibbs Free Energy 0.330646 Eh
Sum of electronic and zero-point Energies -1253.787319 Eh
Sum of electronic and thermal Energies -1253.762219 Eh
Sum of electronic and thermal Enthalpies -1253.761275 Eh
Sum of electronic and thermal Free Energies -1253.847864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4470 -0.1120 0.6706 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5953 -139.3750 -77.7717 1.9041 11.6884 -2.0415

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