GENERAL INFO

Title: 9ba-TS1b-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27688
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: -1564.25453259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4944 2.2410 1.7087 12.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0968 -158.0305 -102.0418 6.5508 4.0862 -31.3604

JOB |

Energies

Energy Value Units
SCF Done: -1564.25453259 Eh
Zero-point correction 0.559184 Eh
Thermal correction to Energy 0.593478 Eh
Thermal correction to Enthalpy 0.594422 Eh
Thermal correction to Gibbs Free Energy 0.490358 Eh
Sum of electronic and zero-point Energies -1563.695348 Eh
Sum of electronic and thermal Energies -1563.661055 Eh
Sum of electronic and thermal Enthalpies -1563.660110 Eh
Sum of electronic and thermal Free Energies -1563.764175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4944 2.2410 1.7087 12.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0969 -158.0305 -102.0419 6.5508 4.0863 -31.3604

JOB |

Energies

Energy Value Units
SCF Done: -1564.25496360 Eh
Zero-point correction 0.559617 Eh
Thermal correction to Energy 0.593900 Eh
Thermal correction to Enthalpy 0.594844 Eh
Thermal correction to Gibbs Free Energy 0.491113 Eh
Sum of electronic and zero-point Energies -1563.695347 Eh
Sum of electronic and thermal Energies -1563.661064 Eh
Sum of electronic and thermal Enthalpies -1563.660120 Eh
Sum of electronic and thermal Free Energies -1563.763850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9224 0.9266 3.1184 13.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5664 -162.0152 -104.9257 2.2807 7.5774 -27.4638

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