GENERAL INFO

Title: _1_Optimization_and_Frequencies_part3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1843
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: -5546.14293496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4537 -7.2321 -21.6924 28.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-902.2596 -922.0494 -793.1949 3.7913 76.4161 -27.7635

JOB |

Energies

Energy Value Units
SCF Done: -5546.14293495 Eh
Zero-point correction 0.622963 Eh
Thermal correction to Energy 0.708337 Eh
Thermal correction to Enthalpy 0.709281 Eh
Thermal correction to Gibbs Free Energy 0.505065 Eh
Sum of electronic and zero-point Energies -5545.519972 Eh
Sum of electronic and thermal Energies -5545.434598 Eh
Sum of electronic and thermal Enthalpies -5545.433654 Eh
Sum of electronic and thermal Free Energies -5545.637870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4561 -7.2321 -21.6877 28.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-902.2752 -922.0424 -793.2034 3.7909 76.4069 -27.7603

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