GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319864
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24N4O8Ti
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: -2293.57735186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 -8.5963 -32.2105 33.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7091 -183.5902 -506.9768 5.0453 12.8776 -11.2843

JOB |

Energies

Energy Value Units
SCF Done: -2293.57735186 Eh
Zero-point correction 0.417390 Eh
Thermal correction to Energy 0.442405 Eh
Thermal correction to Enthalpy 0.443349 Eh
Thermal correction to Gibbs Free Energy 0.366715 Eh
Sum of electronic and zero-point Energies -2293.159962 Eh
Sum of electronic and thermal Energies -2293.134947 Eh
Sum of electronic and thermal Enthalpies -2293.134003 Eh
Sum of electronic and thermal Free Energies -2293.210637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 -8.5963 -32.2105 33.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7091 -183.5902 -506.9768 5.0453 12.8776 -11.2843

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