GENERAL INFO

Title: ZnIm2DIPOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342804
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C14H27N4O5PZn
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3266.08131265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7715 17.0427 7.4653 21.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7581 -138.2889 -85.0488 -29.7782 -30.6693 8.5433

JOB |

Energies

Energy Value Units
SCF Done: -3266.08131265 Eh
Zero-point correction 0.411879 Eh
Thermal correction to Energy 0.444565 Eh
Thermal correction to Enthalpy 0.445509 Eh
Thermal correction to Gibbs Free Energy 0.344660 Eh
Sum of electronic and zero-point Energies -3265.669434 Eh
Sum of electronic and thermal Energies -3265.636748 Eh
Sum of electronic and thermal Enthalpies -3265.635803 Eh
Sum of electronic and thermal Free Energies -3265.736653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7715 17.0427 7.4653 21.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7581 -138.2889 -85.0487 -29.7782 -30.6694 8.5433

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