GENERAL INFO

Title: Int2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96135
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: -3845.10934148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.8523 54.9865 124.4773 144.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
135.6861 212.6438 2829.6431 557.6923 1223.7541 1382.2285

JOB |

Energies

Energy Value Units
SCF Done: -3845.10934148 Eh
Zero-point correction 1.032482 Eh
Thermal correction to Energy 1.100830 Eh
Thermal correction to Enthalpy 1.101774 Eh
Thermal correction to Gibbs Free Energy 0.928659 Eh
Sum of electronic and zero-point Energies -3844.076860 Eh
Sum of electronic and thermal Energies -3844.008511 Eh
Sum of electronic and thermal Enthalpies -3844.007567 Eh
Sum of electronic and thermal Free Energies -3844.180682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.8523 54.9864 124.4774 144.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
135.6857 212.6432 2829.6447 557.6913 1223.7532 1382.2279

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