GENERAL INFO

Title: _2_Optimization_and_Frequencies_part3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1854
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: -5546.14639182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8746 -2.2625 -20.1950 24.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-897.0858 -895.2552 -797.6436 -21.9563 70.5038 -47.1136

JOB |

Energies

Energy Value Units
SCF Done: -5546.14639183 Eh
Zero-point correction 0.623154 Eh
Thermal correction to Energy 0.708473 Eh
Thermal correction to Enthalpy 0.709418 Eh
Thermal correction to Gibbs Free Energy 0.503976 Eh
Sum of electronic and zero-point Energies -5545.523238 Eh
Sum of electronic and thermal Energies -5545.437918 Eh
Sum of electronic and thermal Enthalpies -5545.436974 Eh
Sum of electronic and thermal Free Energies -5545.642416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8779 -2.2592 -20.2044 24.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-897.1021 -895.2393 -797.6424 -21.9639 70.4991 -47.1165

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