GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319853
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: -1140.79574354 Eh

Energy Value Units
HF -1140.7957435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3261 4.9016 -2.2076 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0453 -137.6434 -192.0027 36.4838 -1.0865 -19.9982

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Energies

Energy Value Units
SCF Done: -1146.26822351 Eh

Energy Value Units
HF -1146.2682235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2155 4.5743 -2.1275 5.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8506 -136.6041 -186.6637 33.0471 -0.4518 -18.5371

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Energies

Energy Value Units
SCF Done: -1146.26822351 Eh

Energy Value Units
HF -1146.2682235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2155 4.5743 -2.1275 5.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8505 -136.6041 -186.6636 33.0471 -0.4518 -18.5371

JOB |

Energies

Energy Value Units
SCF Done: -1146.26853560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4720 4.8936 -2.3745 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5465 -135.8981 -185.7516 32.6210 -0.2746 -18.5757

JOB |

Energies

Energy Value Units
SCF Done: -1146.26853560 Eh
Zero-point correction 0.233943 Eh
Thermal correction to Energy 0.252180 Eh
Thermal correction to Enthalpy 0.253124 Eh
Thermal correction to Gibbs Free Energy 0.189045 Eh
Sum of electronic and zero-point Energies -1146.034592 Eh
Sum of electronic and thermal Energies -1146.016356 Eh
Sum of electronic and thermal Enthalpies -1146.015412 Eh
Sum of electronic and thermal Free Energies -1146.079491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4720 4.8936 -2.3745 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5465 -135.8981 -185.7516 32.6210 -0.2746 -18.5757

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