GENERAL INFO

Title: B-TSInt1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C59H64F12AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -4167.35742293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0330 30.6795 28.1413 42.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.0297 -203.0033 -218.9492 -66.4500 -61.5105 160.8176

JOB |

Energies

Energy Value Units
SCF Done: -4167.35742293 Eh
Zero-point correction 1.091783 Eh
Thermal correction to Energy 1.168804 Eh
Thermal correction to Enthalpy 1.169748 Eh
Thermal correction to Gibbs Free Energy 0.977142 Eh
Sum of electronic and zero-point Energies -4166.265640 Eh
Sum of electronic and thermal Energies -4166.188619 Eh
Sum of electronic and thermal Enthalpies -4166.187675 Eh
Sum of electronic and thermal Free Energies -4166.380281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0330 30.6796 28.1413 42.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.0292 -203.0017 -218.9487 -66.4498 -61.5105 160.8182

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