GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319861
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: -1491.32563502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -8.0158 -30.5313 31.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8392 -205.3890 -494.5448 6.7568 12.5456 -5.4793

JOB |

Energies

Energy Value Units
SCF Done: -1491.32563502 Eh
Zero-point correction 0.415679 Eh
Thermal correction to Energy 0.441558 Eh
Thermal correction to Enthalpy 0.442502 Eh
Thermal correction to Gibbs Free Energy 0.363215 Eh
Sum of electronic and zero-point Energies -1490.909957 Eh
Sum of electronic and thermal Energies -1490.884077 Eh
Sum of electronic and thermal Enthalpies -1490.883133 Eh
Sum of electronic and thermal Free Energies -1490.962420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -8.0158 -30.5313 31.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8392 -205.3890 -494.5448 6.7568 12.5456 -5.4793

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