GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497139
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: -688.328631724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1374 -3.2463 0.2945 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976

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Energies

Energy Value Units
SCF Done: -688.328631724 Eh
Zero-point correction 0.221694 Eh
Thermal correction to Energy 0.243885 Eh
Thermal correction to Enthalpy 0.244829 Eh
Thermal correction to Gibbs Free Energy 0.172183 Eh
Sum of electronic and zero-point Energies -688.106938 Eh
Sum of electronic and thermal Energies -688.084747 Eh
Sum of electronic and thermal Enthalpies -688.083802 Eh
Sum of electronic and thermal Free Energies -688.156449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1374 -3.2463 0.2945 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976

JOB |

Energies

Energy Value Units
SCF Done: -688.328631724 Eh

Energy Value Units
HF -688.3286317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1374 -3.2463 0.2945 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976

JOB |

Energies

Energy Value Units
SCF Done: -688.328631724 Eh

Energy Value Units
HF -688.3286317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1374 -3.2463 0.2945 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.352817027 Eh

Energy Value Units
HF -688.352817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0748 -3.1417 0.2987 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8359 -53.4312 -55.2892 0.4132 -16.6543 -5.8045

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