GENERAL INFO

Title: Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H59AuFeN2O5PS
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -3845.08789035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
42.5303 53.9152 132.3994 149.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5903 196.3415 3220.7716 478.3885 1160.7759 1443.5452

JOB |

Energies

Energy Value Units
SCF Done: -3845.08789035 Eh
Zero-point correction 1.030086 Eh
Thermal correction to Energy 1.099496 Eh
Thermal correction to Enthalpy 1.100440 Eh
Thermal correction to Gibbs Free Energy 0.926354 Eh
Sum of electronic and zero-point Energies -3844.057804 Eh
Sum of electronic and thermal Energies -3843.988395 Eh
Sum of electronic and thermal Enthalpies -3843.987451 Eh
Sum of electronic and thermal Free Energies -3844.161537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
42.5303 53.9152 132.3994 149.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5902 196.3411 3220.7716 478.3884 1160.7760 1443.5446

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