GENERAL INFO

Title: 9ab-TS1a-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27691
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: -1564.25090475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4302 -2.1148 8.8486 17.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4020 -141.0485 -119.3828 -0.3751 24.2410 -36.7237

JOB |

Energies

Energy Value Units
SCF Done: -1564.25090475 Eh
Zero-point correction 0.558019 Eh
Thermal correction to Energy 0.593023 Eh
Thermal correction to Enthalpy 0.593967 Eh
Thermal correction to Gibbs Free Energy 0.486404 Eh
Sum of electronic and zero-point Energies -1563.692885 Eh
Sum of electronic and thermal Energies -1563.657882 Eh
Sum of electronic and thermal Enthalpies -1563.656937 Eh
Sum of electronic and thermal Free Energies -1563.764501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4302 -2.1147 8.8486 17.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4019 -141.0483 -119.3828 -0.3750 24.2410 -36.7236

JOB |

Energies

Energy Value Units
SCF Done: -1564.25087812 Eh
Zero-point correction 0.557965 Eh
Thermal correction to Energy 0.592999 Eh
Thermal correction to Enthalpy 0.593943 Eh
Thermal correction to Gibbs Free Energy 0.486030 Eh
Sum of electronic and zero-point Energies -1563.692913 Eh
Sum of electronic and thermal Energies -1563.657879 Eh
Sum of electronic and thermal Enthalpies -1563.656935 Eh
Sum of electronic and thermal Free Energies -1563.764848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5374 -2.3252 9.2823 17.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9586 -141.1693 -119.8831 -1.0522 25.2869 -36.6156

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