GENERAL INFO

Title: B-Int2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23894
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: -4167.37236583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6831 32.4622 28.4491 44.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2150 -177.3570 -218.2068 -59.8478 -55.1598 180.5040

JOB |

Energies

Energy Value Units
SCF Done: -4167.37236583 Eh
Zero-point correction 1.094288 Eh
Thermal correction to Energy 1.170726 Eh
Thermal correction to Enthalpy 1.171671 Eh
Thermal correction to Gibbs Free Energy 0.981126 Eh
Sum of electronic and zero-point Energies -4166.278077 Eh
Sum of electronic and thermal Energies -4166.201639 Eh
Sum of electronic and thermal Enthalpies -4166.200695 Eh
Sum of electronic and thermal Free Energies -4166.391239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6831 32.4622 28.4491 44.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2149 -177.3574 -218.2070 -59.8479 -55.1599 180.5040

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