GENERAL INFO

Title: B-Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23896
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] (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: -4167.38134937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9340 27.0014 28.5839 39.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3695 -267.3044 -202.0756 -24.3305 -41.2003 150.6441

JOB |

Energies

Energy Value Units
SCF Done: -4167.38134937 Eh
Zero-point correction 1.093792 Eh
Thermal correction to Energy 1.170969 Eh
Thermal correction to Enthalpy 1.171913 Eh
Thermal correction to Gibbs Free Energy 0.981914 Eh
Sum of electronic and zero-point Energies -4166.287558 Eh
Sum of electronic and thermal Energies -4166.210380 Eh
Sum of electronic and thermal Enthalpies -4166.209436 Eh
Sum of electronic and thermal Free Energies -4166.399435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9340 27.0015 28.5839 39.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3695 -267.3044 -202.0758 -24.3309 -41.2006 150.6442

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