GENERAL INFO

Title: TS2_SM5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87733
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H25AuP
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: -1254.18536512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 -0.1467 1.5760 2.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2466 -135.6361 -63.2344 -0.8045 7.1253 -3.5710

JOB |

Energies

Energy Value Units
SCF Done: -1254.18498604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 -0.1970 3.0021 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3391 -135.2957 -58.9564 -0.9375 8.4708 -4.3492

JOB |

Energies

Energy Value Units
SCF Done: -1254.18498604 Eh
Zero-point correction 0.392542 Eh
Thermal correction to Energy 0.416917 Eh
Thermal correction to Enthalpy 0.417861 Eh
Thermal correction to Gibbs Free Energy 0.335569 Eh
Sum of electronic and zero-point Energies -1253.792444 Eh
Sum of electronic and thermal Energies -1253.768069 Eh
Sum of electronic and thermal Enthalpies -1253.767125 Eh
Sum of electronic and thermal Free Energies -1253.849417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 -0.1970 3.0021 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3391 -135.2957 -58.9566 -0.9375 8.4708 -4.3493

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