GENERAL INFO

Title: _2_Optimization_and_Frequencies_part5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 31 H 23 N 2 O 42 P 1 Sn 1 W 11
Calculation type: Single point Structure
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -5546.14718332 Eh
Zero-point correction 0.623405 Eh
Thermal correction to Energy 0.708634 Eh
Thermal correction to Enthalpy 0.709578 Eh
Thermal correction to Gibbs Free Energy 0.504740 Eh
Sum of electronic and zero-point Energies -5545.523778 Eh
Sum of electronic and thermal Energies -5545.438549 Eh
Sum of electronic and thermal Enthalpies -5545.437605 Eh
Sum of electronic and thermal Free Energies -5545.642443 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3394 -2.2098 -0.3196 11.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-880.2965 -896.2201 -806.6223 -21.1078 63.2952 -49.4444

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