GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319852
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12N2O8Zr
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: -1140.79754706 Eh

Energy Value Units
HF -1140.7975471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 -7.1870 -0.6794 7.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4173 -119.8191 -229.3373 -20.3421 -18.7806 9.0573

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Energies

Energy Value Units
SCF Done: -1146.26204860 Eh

Energy Value Units
HF -1146.2620486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 -6.7429 -0.6893 6.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2089 -120.4176 -219.0356 -18.5201 -17.1487 8.1042

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Energies

Energy Value Units
SCF Done: -1146.26204860 Eh

Energy Value Units
HF -1146.2620486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 -6.7429 -0.6893 6.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2088 -120.4176 -219.0353 -18.5200 -17.1487 8.1041

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Energies

Energy Value Units
SCF Done: -1146.26217165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3321 -6.7279 -0.7112 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0301 -120.3038 -218.8218 -18.4129 -17.3196 7.8255

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Energies

Energy Value Units
SCF Done: -1146.26217165 Eh
Zero-point correction 0.233189 Eh
Thermal correction to Energy 0.251757 Eh
Thermal correction to Enthalpy 0.252702 Eh
Thermal correction to Gibbs Free Energy 0.187511 Eh
Sum of electronic and zero-point Energies -1146.028983 Eh
Sum of electronic and thermal Energies -1146.010414 Eh
Sum of electronic and thermal Enthalpies -1146.009470 Eh
Sum of electronic and thermal Free Energies -1146.074661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3321 -6.7279 -0.7112 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0301 -120.3038 -218.8218 -18.4129 -17.3196 7.8255

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