GENERAL INFO

Title: TS2_SM6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87731
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H27AuP
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -1293.50438395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4680 0.4893 2.5647 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6805 -138.8867 -79.4486 -2.9236 7.9715 -8.1492

JOB |

Energies

Energy Value Units
SCF Done: -1293.50438657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4617 0.4926 2.6146 3.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6887 -138.9156 -79.2786 -2.9051 8.0262 -8.0986

JOB |

Energies

Energy Value Units
SCF Done: -1293.50438657 Eh
Zero-point correction 0.420789 Eh
Thermal correction to Energy 0.446474 Eh
Thermal correction to Enthalpy 0.447418 Eh
Thermal correction to Gibbs Free Energy 0.362812 Eh
Sum of electronic and zero-point Energies -1293.083598 Eh
Sum of electronic and thermal Energies -1293.057913 Eh
Sum of electronic and thermal Enthalpies -1293.056969 Eh
Sum of electronic and thermal Free Energies -1293.141575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4617 0.4926 2.6146 3.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6888 -138.9156 -79.2787 -2.9051 8.0262 -8.0986

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