GENERAL INFO

Title: B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C39H34ClAuFeNP
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: -2623.13349757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2195 -7.0121 -7.3384 10.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1338 -421.5084 -569.1004 -18.7474 7.4668 -231.5148

JOB |

Energies

Energy Value Units
SCF Done: -2623.13349757 Eh
Zero-point correction 0.605699 Eh
Thermal correction to Energy 0.646135 Eh
Thermal correction to Enthalpy 0.647079 Eh
Thermal correction to Gibbs Free Energy 0.531546 Eh
Sum of electronic and zero-point Energies -2622.527798 Eh
Sum of electronic and thermal Energies -2622.487363 Eh
Sum of electronic and thermal Enthalpies -2622.486419 Eh
Sum of electronic and thermal Free Energies -2622.601951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2195 -7.0121 -7.3384 10.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1338 -421.5083 -569.1004 -18.7474 7.4669 -231.5147

Report data Creative Commons License
This HTML file Creative Commons License