GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497183
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: -688.329303060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -2.0451 1.3986 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387

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Energies

Energy Value Units
SCF Done: -688.329303060 Eh
Zero-point correction 0.221630 Eh
Thermal correction to Energy 0.244055 Eh
Thermal correction to Enthalpy 0.244999 Eh
Thermal correction to Gibbs Free Energy 0.172124 Eh
Sum of electronic and zero-point Energies -688.107673 Eh
Sum of electronic and thermal Energies -688.085248 Eh
Sum of electronic and thermal Enthalpies -688.084304 Eh
Sum of electronic and thermal Free Energies -688.157179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -2.0451 1.3986 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387

JOB |

Energies

Energy Value Units
SCF Done: -688.329303060 Eh

Energy Value Units
HF -688.3293031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -2.0451 1.3986 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387

JOB |

Energies

Energy Value Units
SCF Done: -688.329303060 Eh

Energy Value Units
HF -688.3293031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -2.0451 1.3986 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.353766130 Eh

Energy Value Units
HF -688.3537661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6239 -1.9522 1.3702 4.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8840 -69.6131 -54.0536 -3.1297 -11.6203 10.6053

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