GENERAL INFO

Title: 9aa-TS1a-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1564.25345470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4636 -1.2075 -6.2585 17.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0626 -136.9987 -125.3872 1.3758 -15.0672 30.3920

JOB |

Energies

Energy Value Units
SCF Done: -1564.25345470 Eh
Zero-point correction 0.558974 Eh
Thermal correction to Energy 0.593556 Eh
Thermal correction to Enthalpy 0.594500 Eh
Thermal correction to Gibbs Free Energy 0.490043 Eh
Sum of electronic and zero-point Energies -1563.694481 Eh
Sum of electronic and thermal Energies -1563.659899 Eh
Sum of electronic and thermal Enthalpies -1563.658954 Eh
Sum of electronic and thermal Free Energies -1563.763411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4635 -1.2075 -6.2585 17.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0629 -136.9988 -125.3873 1.3758 -15.0671 30.3919

JOB |

Energies

Energy Value Units
SCF Done: -1564.25358617 Eh
Zero-point correction 0.558961 Eh
Thermal correction to Energy 0.593566 Eh
Thermal correction to Enthalpy 0.594510 Eh
Thermal correction to Gibbs Free Energy 0.490081 Eh
Sum of electronic and zero-point Energies -1563.694625 Eh
Sum of electronic and thermal Energies -1563.660020 Eh
Sum of electronic and thermal Enthalpies -1563.659076 Eh
Sum of electronic and thermal Free Energies -1563.763505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3921 -1.2651 -6.2228 17.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7195 -137.2801 -125.2721 0.6939 -15.0242 30.3354

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