GENERAL INFO

Title: Optimization_and_Frequencies_part_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1835
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: -4259.64360016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5674 0.7620 -2.6590 9.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.9369 -764.4404 -752.0491 -8.4775 12.9621 -2.7964

JOB |

Energies

Energy Value Units
SCF Done: -4259.64360019 Eh
Zero-point correction 0.234490 Eh
Thermal correction to Energy 0.297009 Eh
Thermal correction to Enthalpy 0.297953 Eh
Thermal correction to Gibbs Free Energy 0.141175 Eh
Sum of electronic and zero-point Energies -4259.409110 Eh
Sum of electronic and thermal Energies -4259.346592 Eh
Sum of electronic and thermal Enthalpies -4259.345647 Eh
Sum of electronic and thermal Free Energies -4259.502425 Eh

IR spectrum

Selected frequency:

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

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