GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319850
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12HfN2O8
Calculation type: Geometry optimization Minimum
Method(s): RHF 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

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Energies

Energy Value Units
SCF Done: -1142.47460313 Eh

Energy Value Units
HF -1142.4746031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -9.1747 0.9349 9.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7963 -125.2472 -225.9700 -26.4933 -16.9797 6.7313

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Energies

Energy Value Units
SCF Done: -1147.96451673 Eh

Energy Value Units
HF -1147.9645167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 -8.3838 0.8032 8.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5002 -125.4091 -216.6526 -24.3218 -15.4235 6.0446

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Energies

Energy Value Units
SCF Done: -1147.96451673 Eh

Energy Value Units
HF -1147.9645167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 -8.3838 0.8032 8.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5001 -125.4092 -216.6525 -24.3218 -15.4236 6.0445

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Energies

Energy Value Units
SCF Done: -1147.96490186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6306 -8.4837 0.6364 8.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4146 -125.4931 -216.5251 -23.5746 -14.9840 5.7349

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Energies

Energy Value Units
SCF Done: -1147.96490186 Eh
Zero-point correction 0.233661 Eh
Thermal correction to Energy 0.252034 Eh
Thermal correction to Enthalpy 0.252978 Eh
Thermal correction to Gibbs Free Energy 0.188109 Eh
Sum of electronic and zero-point Energies -1147.731241 Eh
Sum of electronic and thermal Energies -1147.712868 Eh
Sum of electronic and thermal Enthalpies -1147.711924 Eh
Sum of electronic and thermal Free Energies -1147.776792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6306 -8.4837 0.6364 8.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4146 -125.4931 -216.5251 -23.5746 -14.9840 5.7349

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