GENERAL INFO

Title: 9aa-TS1b-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27712
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: -1564.25350843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8140 0.1805 -2.9822 16.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6141 -144.8695 -110.0570 3.4280 5.5221 36.9054

JOB |

Energies

Energy Value Units
SCF Done: -1564.25350843 Eh
Zero-point correction 0.558440 Eh
Thermal correction to Energy 0.593195 Eh
Thermal correction to Enthalpy 0.594139 Eh
Thermal correction to Gibbs Free Energy 0.487589 Eh
Sum of electronic and zero-point Energies -1563.695068 Eh
Sum of electronic and thermal Energies -1563.660314 Eh
Sum of electronic and thermal Enthalpies -1563.659370 Eh
Sum of electronic and thermal Free Energies -1563.765919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8140 0.1805 -2.9822 16.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6140 -144.8694 -110.0570 3.4280 5.5221 36.9054

JOB |

Energies

Energy Value Units
SCF Done: -1564.25172581 Eh
Zero-point correction 0.558350 Eh
Thermal correction to Energy 0.593248 Eh
Thermal correction to Enthalpy 0.594192 Eh
Thermal correction to Gibbs Free Energy 0.487357 Eh
Sum of electronic and zero-point Energies -1563.693376 Eh
Sum of electronic and thermal Energies -1563.658478 Eh
Sum of electronic and thermal Enthalpies -1563.657533 Eh
Sum of electronic and thermal Free Energies -1563.764369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2346 -0.9849 -6.5241 16.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5309 -142.0836 -119.9068 2.5068 -7.1425 29.2096

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