GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319860
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24N4O8Zr
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
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: -1491.32005065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 -9.7210 -33.3316 34.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5373 -198.8789 -532.8987 0.7386 15.8883 -16.3616

JOB |

Energies

Energy Value Units
SCF Done: -1491.32005065 Eh
Zero-point correction 0.416175 Eh
Thermal correction to Energy 0.441783 Eh
Thermal correction to Enthalpy 0.442728 Eh
Thermal correction to Gibbs Free Energy 0.364669 Eh
Sum of electronic and zero-point Energies -1490.903876 Eh
Sum of electronic and thermal Energies -1490.878267 Eh
Sum of electronic and thermal Enthalpies -1490.877323 Eh
Sum of electronic and thermal Free Energies -1490.955381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 -9.7210 -33.3316 34.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5373 -198.8789 -532.8987 0.7386 15.8883 -16.3616

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