GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497251
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

JOB |

Energies

Energy Value Units
SCF Done: -688.330912190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 2.5590 -1.2514 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5717 -56.6544 -60.3687 -1.8585 2.8094 0.5733

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Energies

Energy Value Units
SCF Done: -688.330912190 Eh
Zero-point correction 0.221416 Eh
Thermal correction to Energy 0.243632 Eh
Thermal correction to Enthalpy 0.244576 Eh
Thermal correction to Gibbs Free Energy 0.172059 Eh
Sum of electronic and zero-point Energies -688.109497 Eh
Sum of electronic and thermal Energies -688.087280 Eh
Sum of electronic and thermal Enthalpies -688.086336 Eh
Sum of electronic and thermal Free Energies -688.158853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 2.5590 -1.2514 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5717 -56.6545 -60.3686 -1.8585 2.8094 0.5733

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Energies

Energy Value Units
SCF Done: -688.330912190 Eh

Energy Value Units
HF -688.3309122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 2.5590 -1.2514 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5717 -56.6544 -60.3686 -1.8585 2.8094 0.5733

JOB |

Energies

Energy Value Units
SCF Done: -688.330912190 Eh

Energy Value Units
HF -688.3309122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 2.5590 -1.2514 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5717 -56.6544 -60.3686 -1.8585 2.8094 0.5733

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.355094527 Eh

Energy Value Units
HF -688.3550945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6936 2.4491 -1.1827 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7442 -55.9306 -59.6621 -1.6645 2.5202 0.5509

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