GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497306
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: -688.326679787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 4.9521 0.8648 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530

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Energies

Energy Value Units
SCF Done: -688.326679787 Eh
Zero-point correction 0.220393 Eh
Thermal correction to Energy 0.243347 Eh
Thermal correction to Enthalpy 0.244291 Eh
Thermal correction to Gibbs Free Energy 0.169237 Eh
Sum of electronic and zero-point Energies -688.106286 Eh
Sum of electronic and thermal Energies -688.083333 Eh
Sum of electronic and thermal Enthalpies -688.082389 Eh
Sum of electronic and thermal Free Energies -688.157442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 4.9521 0.8648 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530

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Energies

Energy Value Units
SCF Done: -688.326679787 Eh

Energy Value Units
HF -688.3266798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 4.9521 0.8648 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530

JOB |

Energies

Energy Value Units
SCF Done: -688.326679787 Eh

Energy Value Units
HF -688.3266798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 4.9521 0.8648 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350885161 Eh

Energy Value Units
HF -688.3508852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 4.7555 0.8396 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7967 -68.5045 -52.5780 9.9492 2.4666 11.3550

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