GENERAL INFO

Title: H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C41H32ClF6AuFeNP
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: 0 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: -3297.22840591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7286 -9.4309 4.8473 13.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5237 -463.8193 -270.1027 -1.6156 78.3162 -11.6137

JOB |

Energies

Energy Value Units
SCF Done: -3297.22840591 Eh
Zero-point correction 0.614474 Eh
Thermal correction to Energy 0.662273 Eh
Thermal correction to Enthalpy 0.663217 Eh
Thermal correction to Gibbs Free Energy 0.531260 Eh
Sum of electronic and zero-point Energies -3296.613932 Eh
Sum of electronic and thermal Energies -3296.566133 Eh
Sum of electronic and thermal Enthalpies -3296.565189 Eh
Sum of electronic and thermal Free Energies -3296.697146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7286 -9.4310 4.8472 13.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5236 -463.8197 -270.1027 -1.6161 78.3160 -11.6143

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