GENERAL INFO

Title: Tartar-emetic_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H6O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -607.646641440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.9519 -0.0020 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3107 -54.2975 -62.7419 0.0018 6.9856 -0.0029

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Energies

Energy Value Units
SCF Done: -607.646641440 Eh
Zero-point correction 0.115249 Eh
Thermal correction to Energy 0.125486 Eh
Thermal correction to Enthalpy 0.126430 Eh
Thermal correction to Gibbs Free Energy 0.078855 Eh
Sum of electronic and zero-point Energies -607.531393 Eh
Sum of electronic and thermal Energies -607.521155 Eh
Sum of electronic and thermal Enthalpies -607.520211 Eh
Sum of electronic and thermal Free Energies -607.567787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.9519 -0.0020 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3106 -54.2975 -62.7419 0.0018 6.9856 -0.0029

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Energies

Energy Value Units
SCF Done: -607.646641440 Eh

Energy Value Units
HF -607.6466414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.9519 -0.0020 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3107 -54.2975 -62.7419 0.0018 6.9856 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -607.646641440 Eh

Energy Value Units
HF -607.6466414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.9519 -0.0020 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3107 -54.2975 -62.7419 0.0018 6.9856 -0.0029

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -607.684430667 Eh

Energy Value Units
HF -607.6844307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 4.0251 -0.0021 4.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6625 -53.8871 -62.0932 0.0018 6.9864 -0.0028

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