GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496064
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: -535.361564838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6289 -4.1786 0.4001 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566

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Energies

Energy Value Units
SCF Done: -535.361564838 Eh
Zero-point correction 0.170560 Eh
Thermal correction to Energy 0.188457 Eh
Thermal correction to Enthalpy 0.189401 Eh
Thermal correction to Gibbs Free Energy 0.126105 Eh
Sum of electronic and zero-point Energies -535.191005 Eh
Sum of electronic and thermal Energies -535.173108 Eh
Sum of electronic and thermal Enthalpies -535.172164 Eh
Sum of electronic and thermal Free Energies -535.235460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6289 -4.1786 0.4001 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566

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Energies

Energy Value Units
SCF Done: -535.361564838 Eh

Energy Value Units
HF -535.3615648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6289 -4.1786 0.4001 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566

JOB |

Energies

Energy Value Units
SCF Done: -535.361564838 Eh

Energy Value Units
HF -535.3615648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6289 -4.1786 0.4001 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380557298 Eh

Energy Value Units
HF -535.3805573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4258 -3.9882 0.4241 6.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9329 -49.0389 -46.4956 2.3759 5.4631 9.2760

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