GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497127
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: -688.327369555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 -2.2284 -0.0250 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683

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Energies

Energy Value Units
SCF Done: -688.327369555 Eh
Zero-point correction 0.220463 Eh
Thermal correction to Energy 0.243220 Eh
Thermal correction to Enthalpy 0.244164 Eh
Thermal correction to Gibbs Free Energy 0.169223 Eh
Sum of electronic and zero-point Energies -688.106906 Eh
Sum of electronic and thermal Energies -688.084149 Eh
Sum of electronic and thermal Enthalpies -688.083205 Eh
Sum of electronic and thermal Free Energies -688.158147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 -2.2284 -0.0250 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683

JOB |

Energies

Energy Value Units
SCF Done: -688.327369555 Eh

Energy Value Units
HF -688.3273696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 -2.2284 -0.0250 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683

JOB |

Energies

Energy Value Units
SCF Done: -688.327369555 Eh

Energy Value Units
HF -688.3273696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 -2.2284 -0.0250 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.351668396 Eh

Energy Value Units
HF -688.3516684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 -2.1407 -0.0229 3.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2889 -51.2728 -60.5908 -7.6395 -20.9773 -11.9144

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