GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497149
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

JOB |

Energies

Energy Value Units
SCF Done: -688.326583923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9054 -1.3315 1.4833 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584

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Energies

Energy Value Units
SCF Done: -688.326583923 Eh
Zero-point correction 0.220802 Eh
Thermal correction to Energy 0.243692 Eh
Thermal correction to Enthalpy 0.244637 Eh
Thermal correction to Gibbs Free Energy 0.169971 Eh
Sum of electronic and zero-point Energies -688.105782 Eh
Sum of electronic and thermal Energies -688.082891 Eh
Sum of electronic and thermal Enthalpies -688.081947 Eh
Sum of electronic and thermal Free Energies -688.156613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9054 -1.3315 1.4833 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584

JOB |

Energies

Energy Value Units
SCF Done: -688.326583923 Eh

Energy Value Units
HF -688.3265839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9054 -1.3315 1.4833 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584

JOB |

Energies

Energy Value Units
SCF Done: -688.326583923 Eh

Energy Value Units
HF -688.3265839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9054 -1.3315 1.4833 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351073420 Eh

Energy Value Units
HF -688.3510734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7259 -1.2424 1.4781 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4824 -56.5509 -49.0608 -2.8893 -4.2378 14.1802

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