GENERAL INFO

Title: TS1a_Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C19H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RM06 - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1214.17713884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 2.9767 -3.8227 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0763 -116.3179 -121.6545 0.0010 13.4147 3.9789

JOB |

Energies

Energy Value Units
SCF Done: -1214.17713884 Eh
Zero-point correction 0.358522 Eh
Thermal correction to Energy 0.382707 Eh
Thermal correction to Enthalpy 0.383651 Eh
Thermal correction to Gibbs Free Energy 0.300759 Eh
Sum of electronic and zero-point Energies -1213.818616 Eh
Sum of electronic and thermal Energies -1213.794432 Eh
Sum of electronic and thermal Enthalpies -1213.793488 Eh
Sum of electronic and thermal Free Energies -1213.876380 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 2.9767 -3.8227 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0763 -116.3179 -121.6545 0.0011 13.4147 3.9789

JOB |

Energies

Energy Value Units
SCF Done: -1214.17912493 Eh
Zero-point correction 0.359417 Eh
Thermal correction to Energy 0.383357 Eh
Thermal correction to Enthalpy 0.384301 Eh
Thermal correction to Gibbs Free Energy 0.301562 Eh
Sum of electronic and zero-point Energies -1213.819708 Eh
Sum of electronic and thermal Energies -1213.795768 Eh
Sum of electronic and thermal Enthalpies -1213.794824 Eh
Sum of electronic and thermal Free Energies -1213.877563 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8765 3.7828 -3.2826 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8980 -114.6557 -123.3401 -2.1906 6.2083 3.4610

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