GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: -688.330436960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -2.2156 -1.8759 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198

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Energies

Energy Value Units
SCF Done: -688.330436960 Eh
Zero-point correction 0.221220 Eh
Thermal correction to Energy 0.243477 Eh
Thermal correction to Enthalpy 0.244421 Eh
Thermal correction to Gibbs Free Energy 0.171672 Eh
Sum of electronic and zero-point Energies -688.109217 Eh
Sum of electronic and thermal Energies -688.086960 Eh
Sum of electronic and thermal Enthalpies -688.086016 Eh
Sum of electronic and thermal Free Energies -688.158765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -2.2156 -1.8759 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198

JOB |

Energies

Energy Value Units
SCF Done: -688.330436960 Eh

Energy Value Units
HF -688.330437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -2.2156 -1.8759 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198

JOB |

Energies

Energy Value Units
SCF Done: -688.330436960 Eh

Energy Value Units
HF -688.330437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -2.2156 -1.8759 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0715 -56.4444 -60.3062 -1.4594 -7.6745 0.9198

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354612278 Eh

Energy Value Units
HF -688.3546123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 -2.1224 -1.7619 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2453 -55.7678 -59.5645 -1.3189 -7.3473 0.8623

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