GENERAL INFO

Title: B-TSInt1d-2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23891
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

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: -4167.36280837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5404 40.1714 37.1687 55.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.0931 -95.6617 -123.2165 -44.5316 -71.5518 304.1683

JOB |

Energies

Energy Value Units
SCF Done: -4167.36280837 Eh
Zero-point correction 1.091741 Eh
Thermal correction to Energy 1.169142 Eh
Thermal correction to Enthalpy 1.170086 Eh
Thermal correction to Gibbs Free Energy 0.971203 Eh
Sum of electronic and zero-point Energies -4166.271067 Eh
Sum of electronic and thermal Energies -4166.193667 Eh
Sum of electronic and thermal Enthalpies -4166.192723 Eh
Sum of electronic and thermal Free Energies -4166.391606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5404 40.1714 37.1687 55.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.0930 -95.6610 -123.2167 -44.5317 -71.5522 304.1686

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