GENERAL INFO

Title: TSD6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67137
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1371.35327542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1964 -3.9817 0.5800 10.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2481 -145.9569 -146.4704 -10.7402 -1.8887 -0.5762

JOB |

Energies

Energy Value Units
SCF Done: -1371.35519752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9318 -3.9165 0.6090 12.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6189 -142.9488 -152.1129 -9.4911 1.6773 -3.4198

JOB |

Energies

Energy Value Units
SCF Done: -1371.35519752 Eh
Zero-point correction 0.479350 Eh
Thermal correction to Energy 0.510356 Eh
Thermal correction to Enthalpy 0.511301 Eh
Thermal correction to Gibbs Free Energy 0.413764 Eh
Sum of electronic and zero-point Energies -1370.875847 Eh
Sum of electronic and thermal Energies -1370.844841 Eh
Sum of electronic and thermal Enthalpies -1370.843897 Eh
Sum of electronic and thermal Free Energies -1370.941433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9318 -3.9164 0.6090 12.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
11.6190 -142.9486 -152.1129 -9.4911 1.6773 -3.4199

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