GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497185
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: -688.328460038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 0.9100 -1.7540 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855

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Energies

Energy Value Units
SCF Done: -688.328460038 Eh
Zero-point correction 0.222061 Eh
Thermal correction to Energy 0.244273 Eh
Thermal correction to Enthalpy 0.245217 Eh
Thermal correction to Gibbs Free Energy 0.172834 Eh
Sum of electronic and zero-point Energies -688.106399 Eh
Sum of electronic and thermal Energies -688.084187 Eh
Sum of electronic and thermal Enthalpies -688.083243 Eh
Sum of electronic and thermal Free Energies -688.155626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 0.9100 -1.7540 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855

JOB |

Energies

Energy Value Units
SCF Done: -688.328460038 Eh

Energy Value Units
HF -688.32846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 0.9100 -1.7540 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855

JOB |

Energies

Energy Value Units
SCF Done: -688.328460038 Eh

Energy Value Units
HF -688.32846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 0.9100 -1.7540 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353212241 Eh

Energy Value Units
HF -688.3532122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1133 0.8746 -1.6131 4.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6658 -60.9693 -59.4166 -4.0727 -1.6524 -4.7009

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