GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497292
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: -688.330768119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7136 3.0882 2.5777 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927

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Energies

Energy Value Units
SCF Done: -688.330768119 Eh
Zero-point correction 0.221281 Eh
Thermal correction to Energy 0.243578 Eh
Thermal correction to Enthalpy 0.244522 Eh
Thermal correction to Gibbs Free Energy 0.172004 Eh
Sum of electronic and zero-point Energies -688.109487 Eh
Sum of electronic and thermal Energies -688.087190 Eh
Sum of electronic and thermal Enthalpies -688.086246 Eh
Sum of electronic and thermal Free Energies -688.158765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7136 3.0882 2.5777 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927

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Energies

Energy Value Units
SCF Done: -688.330768119 Eh

Energy Value Units
HF -688.3307681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7136 3.0882 2.5777 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927

JOB |

Energies

Energy Value Units
SCF Done: -688.330768119 Eh

Energy Value Units
HF -688.3307681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7136 3.0882 2.5777 7.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354655884 Eh

Energy Value Units
HF -688.3546559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5041 3.0229 2.5024 7.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4643 -59.1152 -46.5505 10.7655 -9.7817 15.1116

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