GENERAL INFO

Title: Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Cataffo, Andrea
Formula: C43H50AuNO2P
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: -2351.01031849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5842 -0.6033 6.3594 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8164 -258.6634 -269.3593 19.0698 26.3573 -15.9125

JOB |

Energies

Energy Value Units
SCF Done: -2351.01031849 Eh
Zero-point correction 0.831767 Eh
Thermal correction to Energy 0.880759 Eh
Thermal correction to Enthalpy 0.881703 Eh
Thermal correction to Gibbs Free Energy 0.745943 Eh
Sum of electronic and zero-point Energies -2350.178551 Eh
Sum of electronic and thermal Energies -2350.129560 Eh
Sum of electronic and thermal Enthalpies -2350.128615 Eh
Sum of electronic and thermal Free Energies -2350.264375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5842 -0.6033 6.3595 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8164 -258.6637 -269.3594 19.0698 26.3571 -15.9124

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