GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496116
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

JOB |

Energies

Energy Value Units
SCF Done: -535.361176800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7478 2.9479 -0.3826 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450

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Energies

Energy Value Units
SCF Done: -535.361176800 Eh
Zero-point correction 0.170771 Eh
Thermal correction to Energy 0.188560 Eh
Thermal correction to Enthalpy 0.189504 Eh
Thermal correction to Gibbs Free Energy 0.126322 Eh
Sum of electronic and zero-point Energies -535.190406 Eh
Sum of electronic and thermal Energies -535.172617 Eh
Sum of electronic and thermal Enthalpies -535.171673 Eh
Sum of electronic and thermal Free Energies -535.234855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7478 2.9479 -0.3826 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450

JOB |

Energies

Energy Value Units
SCF Done: -535.361176800 Eh

Energy Value Units
HF -535.3611768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7478 2.9479 -0.3826 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450

JOB |

Energies

Energy Value Units
SCF Done: -535.361176800 Eh

Energy Value Units
HF -535.3611768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7478 2.9479 -0.3826 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380517463 Eh

Energy Value Units
HF -535.3805175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5401 2.7667 -0.3391 6.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1316 -42.0199 -48.0621 4.7750 -5.0662 8.9058

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