GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497135
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: -688.329221431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4346 -0.7975 -1.9804 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549

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Energies

Energy Value Units
SCF Done: -688.329221431 Eh
Zero-point correction 0.221407 Eh
Thermal correction to Energy 0.243925 Eh
Thermal correction to Enthalpy 0.244869 Eh
Thermal correction to Gibbs Free Energy 0.171683 Eh
Sum of electronic and zero-point Energies -688.107815 Eh
Sum of electronic and thermal Energies -688.085296 Eh
Sum of electronic and thermal Enthalpies -688.084352 Eh
Sum of electronic and thermal Free Energies -688.157539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4346 -0.7975 -1.9804 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549

JOB |

Energies

Energy Value Units
SCF Done: -688.329221431 Eh

Energy Value Units
HF -688.3292214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4346 -0.7975 -1.9804 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549

JOB |

Energies

Energy Value Units
SCF Done: -688.329221431 Eh

Energy Value Units
HF -688.3292214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4346 -0.7975 -1.9804 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353663560 Eh

Energy Value Units
HF -688.3536636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2626 -0.7708 -1.8263 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9344 -64.0285 -58.4276 -8.0143 -2.3442 3.3661

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