GENERAL INFO

Title: TSInt2a_Int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C33H35AuP
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] (optimized)

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: -1754.51306232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4186 20.9849 -9.2253 24.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8926 -86.4590 -166.9229 52.0274 10.7878 -37.5484

JOB |

Energies

Energy Value Units
SCF Done: -1754.51306232 Eh
Zero-point correction 0.581782 Eh
Thermal correction to Energy 0.616202 Eh
Thermal correction to Enthalpy 0.617146 Eh
Thermal correction to Gibbs Free Energy 0.511547 Eh
Sum of electronic and zero-point Energies -1753.931281 Eh
Sum of electronic and thermal Energies -1753.896860 Eh
Sum of electronic and thermal Enthalpies -1753.895916 Eh
Sum of electronic and thermal Free Energies -1754.001515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4186 20.9849 -9.2253 24.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8925 -86.4590 -166.9228 52.0275 10.7878 -37.5484

JOB |

Energies

Energy Value Units
SCF Done: -1754.51479281 Eh
Zero-point correction 0.581366 Eh
Thermal correction to Energy 0.615785 Eh
Thermal correction to Enthalpy 0.616729 Eh
Thermal correction to Gibbs Free Energy 0.511855 Eh
Sum of electronic and zero-point Energies -1753.933426 Eh
Sum of electronic and thermal Energies -1753.899008 Eh
Sum of electronic and thermal Enthalpies -1753.898064 Eh
Sum of electronic and thermal Free Energies -1754.002938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4975 20.7880 -9.7581 24.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7825 -89.9062 -166.4696 51.2110 8.2208 -40.0516

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