GENERAL INFO

Title: E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C43H36ClAuFeNP
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: -2776.78184043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3797 -5.9549 -7.9326 10.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3574 -420.5169 -619.3305 0.2151 29.4414 -215.7408

JOB |

Energies

Energy Value Units
SCF Done: -2776.78184043 Eh
Zero-point correction 0.651672 Eh
Thermal correction to Energy 0.694697 Eh
Thermal correction to Enthalpy 0.695641 Eh
Thermal correction to Gibbs Free Energy 0.575229 Eh
Sum of electronic and zero-point Energies -2776.130168 Eh
Sum of electronic and thermal Energies -2776.087144 Eh
Sum of electronic and thermal Enthalpies -2776.086200 Eh
Sum of electronic and thermal Free Energies -2776.206611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3797 -5.9549 -7.9326 10.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3572 -420.5164 -619.3293 0.2151 29.4414 -215.7402

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