GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497133
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: -688.326814615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1888 -2.7465 -1.3845 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719

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Energies

Energy Value Units
SCF Done: -688.326814615 Eh
Zero-point correction 0.220327 Eh
Thermal correction to Energy 0.243302 Eh
Thermal correction to Enthalpy 0.244246 Eh
Thermal correction to Gibbs Free Energy 0.168759 Eh
Sum of electronic and zero-point Energies -688.106488 Eh
Sum of electronic and thermal Energies -688.083513 Eh
Sum of electronic and thermal Enthalpies -688.082569 Eh
Sum of electronic and thermal Free Energies -688.158056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1888 -2.7465 -1.3845 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719

JOB |

Energies

Energy Value Units
SCF Done: -688.326814615 Eh

Energy Value Units
HF -688.3268146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1888 -2.7465 -1.3845 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719

JOB |

Energies

Energy Value Units
SCF Done: -688.326814615 Eh

Energy Value Units
HF -688.3268146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1888 -2.7465 -1.3845 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350759166 Eh

Energy Value Units
HF -688.3507592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1029 -2.6358 -1.2419 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6696 -56.8800 -65.9713 5.6519 3.3646 5.0973

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