GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497237
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: -688.329304496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0312 3.4803 -2.6565 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472

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Energies

Energy Value Units
SCF Done: -688.329304496 Eh
Zero-point correction 0.221646 Eh
Thermal correction to Energy 0.244106 Eh
Thermal correction to Enthalpy 0.245050 Eh
Thermal correction to Gibbs Free Energy 0.172149 Eh
Sum of electronic and zero-point Energies -688.107659 Eh
Sum of electronic and thermal Energies -688.085199 Eh
Sum of electronic and thermal Enthalpies -688.084255 Eh
Sum of electronic and thermal Free Energies -688.157155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0312 3.4803 -2.6565 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472

JOB |

Energies

Energy Value Units
SCF Done: -688.329304496 Eh

Energy Value Units
HF -688.3293045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0312 3.4803 -2.6565 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472

JOB |

Energies

Energy Value Units
SCF Done: -688.329304496 Eh

Energy Value Units
HF -688.3293045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0312 3.4803 -2.6565 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353787430 Eh

Energy Value Units
HF -688.3537874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9488 3.2856 -2.5493 5.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0422 -68.6640 -70.0471 -6.8473 6.8170 -7.9337

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