GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496096
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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: -535.361232258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0125 -0.3547 -0.1311 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389

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Energies

Energy Value Units
SCF Done: -535.361232258 Eh
Zero-point correction 0.171148 Eh
Thermal correction to Energy 0.188774 Eh
Thermal correction to Enthalpy 0.189718 Eh
Thermal correction to Gibbs Free Energy 0.127605 Eh
Sum of electronic and zero-point Energies -535.190084 Eh
Sum of electronic and thermal Energies -535.172459 Eh
Sum of electronic and thermal Enthalpies -535.171515 Eh
Sum of electronic and thermal Free Energies -535.233627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0125 -0.3547 -0.1311 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7787 -73.3173 -28.1047 1.2702 -8.9490 -6.9389

JOB |

Energies

Energy Value Units
SCF Done: -535.361232258 Eh

Energy Value Units
HF -535.3612323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0125 -0.3547 -0.1311 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389

JOB |

Energies

Energy Value Units
SCF Done: -535.361232258 Eh

Energy Value Units
HF -535.3612323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0125 -0.3547 -0.1311 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380465464 Eh

Energy Value Units
HF -535.3804655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8388 -0.3569 -0.0494 4.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9407 -71.6703 -28.2221 1.1877 -8.6390 -6.7352

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