GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497245
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: -688.325742697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 -1.0665 1.0028 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283

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Energies

Energy Value Units
SCF Done: -688.325742697 Eh
Zero-point correction 0.220333 Eh
Thermal correction to Energy 0.243387 Eh
Thermal correction to Enthalpy 0.244331 Eh
Thermal correction to Gibbs Free Energy 0.168448 Eh
Sum of electronic and zero-point Energies -688.105410 Eh
Sum of electronic and thermal Energies -688.082356 Eh
Sum of electronic and thermal Enthalpies -688.081412 Eh
Sum of electronic and thermal Free Energies -688.157294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 -1.0665 1.0028 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283

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Energies

Energy Value Units
SCF Done: -688.325742697 Eh

Energy Value Units
HF -688.3257427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 -1.0665 1.0028 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283

JOB |

Energies

Energy Value Units
SCF Done: -688.325742697 Eh

Energy Value Units
HF -688.3257427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 -1.0665 1.0028 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350130589 Eh

Energy Value Units
HF -688.3501306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 -1.0219 0.9884 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2793 -48.9313 -73.7066 5.9431 4.3511 4.4473

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