GENERAL INFO

Title: 9ab-TS1c-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1564.25757720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7057 0.5285 2.6862 10.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4820 -166.2231 -126.3239 0.5661 7.5567 -19.7086

JOB |

Energies

Energy Value Units
SCF Done: -1564.25757720 Eh
Zero-point correction 0.558920 Eh
Thermal correction to Energy 0.593395 Eh
Thermal correction to Enthalpy 0.594339 Eh
Thermal correction to Gibbs Free Energy 0.489675 Eh
Sum of electronic and zero-point Energies -1563.698657 Eh
Sum of electronic and thermal Energies -1563.664182 Eh
Sum of electronic and thermal Enthalpies -1563.663238 Eh
Sum of electronic and thermal Free Energies -1563.767902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7057 0.5285 2.6862 10.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4820 -166.2230 -126.3238 0.5661 7.5567 -19.7087

JOB |

Energies

Energy Value Units
SCF Done: -1564.25648322 Eh
Zero-point correction 0.558587 Eh
Thermal correction to Energy 0.593298 Eh
Thermal correction to Enthalpy 0.594242 Eh
Thermal correction to Gibbs Free Energy 0.488776 Eh
Sum of electronic and zero-point Energies -1563.697896 Eh
Sum of electronic and thermal Energies -1563.663186 Eh
Sum of electronic and thermal Enthalpies -1563.662241 Eh
Sum of electronic and thermal Free Energies -1563.767707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7403 -1.0238 4.3993 11.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7024 -165.5669 -140.4179 -8.0314 15.7358 -16.6393

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