GENERAL INFO

Title: Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96111
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: -3845.11289239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7277 55.0374 102.8871 119.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2141 186.9187 1854.7443 327.0663 524.4114 1141.7640

JOB |

Energies

Energy Value Units
SCF Done: -3845.11289239 Eh
Zero-point correction 1.032813 Eh
Thermal correction to Energy 1.100867 Eh
Thermal correction to Enthalpy 1.101811 Eh
Thermal correction to Gibbs Free Energy 0.930673 Eh
Sum of electronic and zero-point Energies -3844.080079 Eh
Sum of electronic and thermal Energies -3844.012025 Eh
Sum of electronic and thermal Enthalpies -3844.011081 Eh
Sum of electronic and thermal Free Energies -3844.182220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7277 55.0374 102.8870 119.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2139 186.9185 1854.7412 327.0664 524.4108 1141.7632

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