GENERAL INFO

Title: 9ab-Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1564.26731024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8079 16.2029 0.6522 20.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7131 -90.4776 -176.4435 55.7202 12.0823 -0.0769

JOB |

Energies

Energy Value Units
SCF Done: -1564.26731024 Eh
Zero-point correction 0.559442 Eh
Thermal correction to Energy 0.594800 Eh
Thermal correction to Enthalpy 0.595744 Eh
Thermal correction to Gibbs Free Energy 0.491217 Eh
Sum of electronic and zero-point Energies -1563.707868 Eh
Sum of electronic and thermal Energies -1563.672511 Eh
Sum of electronic and thermal Enthalpies -1563.671566 Eh
Sum of electronic and thermal Free Energies -1563.776094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8079 16.2029 0.6522 20.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7130 -90.4775 -176.4434 55.7202 12.0823 -0.0769

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