GENERAL INFO

Title: B-Int3d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H60F12AuNO2P
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: -4241.19076567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6451 31.5055 25.5440 41.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.1292 -215.3013 -227.3052 -57.5107 -42.5365 143.9268

JOB |

Energies

Energy Value Units
SCF Done: -4241.19076567 Eh
Zero-point correction 1.059425 Eh
Thermal correction to Energy 1.137407 Eh
Thermal correction to Enthalpy 1.138352 Eh
Thermal correction to Gibbs Free Energy 0.943328 Eh
Sum of electronic and zero-point Energies -4240.131341 Eh
Sum of electronic and thermal Energies -4240.053358 Eh
Sum of electronic and thermal Enthalpies -4240.052414 Eh
Sum of electronic and thermal Free Energies -4240.247438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6451 31.5055 25.5440 41.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.1294 -215.3015 -227.3053 -57.5106 -42.5366 143.9268

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