GENERAL INFO

Title: Optimization_and_Frequencies_part_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 6 H 4 I 1 O 39 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: -4259.64360060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2110 0.5376 -1.6071 8.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.5532 -760.6895 -754.1303 -7.3484 8.0271 -0.7930

JOB |

Energies

Energy Value Units
SCF Done: -4259.64360059 Eh
Zero-point correction 0.234492 Eh
Thermal correction to Energy 0.297011 Eh
Thermal correction to Enthalpy 0.297955 Eh
Thermal correction to Gibbs Free Energy 0.141159 Eh
Sum of electronic and zero-point Energies -4259.409108 Eh
Sum of electronic and thermal Energies -4259.346590 Eh
Sum of electronic and thermal Enthalpies -4259.345645 Eh
Sum of electronic and thermal Free Energies -4259.502441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2065 0.5394 -1.6046 8.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.5523 -760.6817 -754.1398 -7.3549 8.0304 -0.7875

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