GENERAL INFO

Title: 9ba-Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27684
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: -1564.27486872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8117 -6.0561 1.0110 15.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7616 -138.8213 -159.7673 -8.7363 7.3746 -10.0212

JOB |

Energies

Energy Value Units
SCF Done: -1564.27486872 Eh
Zero-point correction 0.559340 Eh
Thermal correction to Energy 0.594693 Eh
Thermal correction to Enthalpy 0.595637 Eh
Thermal correction to Gibbs Free Energy 0.490592 Eh
Sum of electronic and zero-point Energies -1563.715529 Eh
Sum of electronic and thermal Energies -1563.680175 Eh
Sum of electronic and thermal Enthalpies -1563.679231 Eh
Sum of electronic and thermal Free Energies -1563.784277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8117 -6.0561 1.0110 15.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7616 -138.8213 -159.7674 -8.7363 7.3746 -10.0212

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