GENERAL INFO

Title: 9ab-TS2-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27693
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] (optimized)

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: -1564.28488484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6370 5.4567 -1.8133 20.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5716 -120.4663 -129.0698 21.2491 -18.9881 -42.9979

JOB |

Energies

Energy Value Units
SCF Done: -1564.28488484 Eh
Zero-point correction 0.562088 Eh
Thermal correction to Energy 0.595285 Eh
Thermal correction to Enthalpy 0.596229 Eh
Thermal correction to Gibbs Free Energy 0.495129 Eh
Sum of electronic and zero-point Energies -1563.722797 Eh
Sum of electronic and thermal Energies -1563.689600 Eh
Sum of electronic and thermal Enthalpies -1563.688656 Eh
Sum of electronic and thermal Free Energies -1563.789756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6370 5.4567 -1.8133 20.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5716 -120.4663 -129.0698 21.2490 -18.9881 -42.9979

JOB |

Energies

Energy Value Units
SCF Done: -1564.28489795 Eh
Zero-point correction 0.562166 Eh
Thermal correction to Energy 0.595328 Eh
Thermal correction to Enthalpy 0.596272 Eh
Thermal correction to Gibbs Free Energy 0.495324 Eh
Sum of electronic and zero-point Energies -1563.722731 Eh
Sum of electronic and thermal Energies -1563.689570 Eh
Sum of electronic and thermal Enthalpies -1563.688626 Eh
Sum of electronic and thermal Free Energies -1563.789574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6225 5.5254 -1.8737 20.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7117 -120.0428 -129.0776 21.5116 -19.2731 -43.3100

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