GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497211
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: -688.330415356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 0.1487 -1.9127 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124

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Energies

Energy Value Units
SCF Done: -688.330415356 Eh
Zero-point correction 0.221637 Eh
Thermal correction to Energy 0.243788 Eh
Thermal correction to Enthalpy 0.244732 Eh
Thermal correction to Gibbs Free Energy 0.172047 Eh
Sum of electronic and zero-point Energies -688.108778 Eh
Sum of electronic and thermal Energies -688.086628 Eh
Sum of electronic and thermal Enthalpies -688.085684 Eh
Sum of electronic and thermal Free Energies -688.158368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 0.1487 -1.9127 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124

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Energies

Energy Value Units
SCF Done: -688.330415356 Eh

Energy Value Units
HF -688.3304154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 0.1487 -1.9127 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124

JOB |

Energies

Energy Value Units
SCF Done: -688.330415356 Eh

Energy Value Units
HF -688.3304154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 0.1487 -1.9127 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354395093 Eh

Energy Value Units
HF -688.3543951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 0.1404 -1.8222 1.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6690 -48.8533 -87.3225 0.3199 6.1499 5.6403

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