GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497153
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: -688.327539262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 -0.3984 -3.2359 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956

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Energies

Energy Value Units
SCF Done: -688.327539262 Eh
Zero-point correction 0.220274 Eh
Thermal correction to Energy 0.243195 Eh
Thermal correction to Enthalpy 0.244139 Eh
Thermal correction to Gibbs Free Energy 0.168738 Eh
Sum of electronic and zero-point Energies -688.107265 Eh
Sum of electronic and thermal Energies -688.084344 Eh
Sum of electronic and thermal Enthalpies -688.083400 Eh
Sum of electronic and thermal Free Energies -688.158801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 -0.3984 -3.2359 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956

JOB |

Energies

Energy Value Units
SCF Done: -688.327539262 Eh

Energy Value Units
HF -688.3275393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 -0.3984 -3.2359 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956

JOB |

Energies

Energy Value Units
SCF Done: -688.327539262 Eh

Energy Value Units
HF -688.3275393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 -0.3984 -3.2359 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351768769 Eh

Energy Value Units
HF -688.3517688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8606 -0.3591 -3.0962 4.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7307 -63.1433 -59.2431 10.8218 -13.4735 6.5255

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