GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497114
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: -688.331324949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 2.2353 1.7868 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270

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Energies

Energy Value Units
SCF Done: -688.331324949 Eh
Zero-point correction 0.220947 Eh
Thermal correction to Energy 0.243250 Eh
Thermal correction to Enthalpy 0.244195 Eh
Thermal correction to Gibbs Free Energy 0.171627 Eh
Sum of electronic and zero-point Energies -688.110378 Eh
Sum of electronic and thermal Energies -688.088074 Eh
Sum of electronic and thermal Enthalpies -688.087130 Eh
Sum of electronic and thermal Free Energies -688.159698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 2.2353 1.7868 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270

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Energies

Energy Value Units
SCF Done: -688.331324949 Eh

Energy Value Units
HF -688.3313249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 2.2353 1.7868 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270

JOB |

Energies

Energy Value Units
SCF Done: -688.331324949 Eh

Energy Value Units
HF -688.3313249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 2.2353 1.7868 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.355113689 Eh

Energy Value Units
HF -688.3551137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 2.1625 1.6942 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1015 -65.7428 -54.7318 2.0552 7.0214 -0.5151

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