GENERAL INFO

Title: _2_Optimization_and_Frequencies_part4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1857
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: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -5546.14636148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8775 -2.2596 -20.2027 24.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-897.1010 -895.2543 -797.6637 -21.9646 70.4948 -47.0996

JOB |

Energies

Energy Value Units
SCF Done: -5546.14636148 Eh
Zero-point correction 0.623069 Eh
Thermal correction to Energy 0.708412 Eh
Thermal correction to Enthalpy 0.709356 Eh
Thermal correction to Gibbs Free Energy 0.502397 Eh
Sum of electronic and zero-point Energies -5545.523293 Eh
Sum of electronic and thermal Energies -5545.437950 Eh
Sum of electronic and thermal Enthalpies -5545.437006 Eh
Sum of electronic and thermal Free Energies -5545.643964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8765 -2.1193 -20.1488 24.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-897.1995 -894.3520 -797.5704 -21.6661 70.5183 -47.9214

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