GENERAL INFO

Title: ZnIm3OH_DIFP_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342799
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C18H33FN6O4PZn
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -3556.15926824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6586 -1.2768 4.7842 6.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3082 -134.6841 -135.6657 22.9734 -0.8771 -19.3809

JOB |

Energies

Energy Value Units
SCF Done: -3556.15926824 Eh
Zero-point correction 0.510622 Eh
Thermal correction to Energy 0.550735 Eh
Thermal correction to Enthalpy 0.551680 Eh
Thermal correction to Gibbs Free Energy 0.431303 Eh
Sum of electronic and zero-point Energies -3555.648646 Eh
Sum of electronic and thermal Energies -3555.608533 Eh
Sum of electronic and thermal Enthalpies -3555.607589 Eh
Sum of electronic and thermal Free Energies -3555.727965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6586 -1.2768 4.7842 6.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3083 -134.6841 -135.6658 22.9733 -0.8771 -19.3809

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