GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497177
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: -688.325289450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2943 -0.5578 -2.5868 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653

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Energies

Energy Value Units
SCF Done: -688.325289450 Eh
Zero-point correction 0.220620 Eh
Thermal correction to Energy 0.243602 Eh
Thermal correction to Enthalpy 0.244546 Eh
Thermal correction to Gibbs Free Energy 0.168820 Eh
Sum of electronic and zero-point Energies -688.104669 Eh
Sum of electronic and thermal Energies -688.081688 Eh
Sum of electronic and thermal Enthalpies -688.080743 Eh
Sum of electronic and thermal Free Energies -688.156469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2943 -0.5578 -2.5868 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653

JOB |

Energies

Energy Value Units
SCF Done: -688.325289450 Eh

Energy Value Units
HF -688.3252895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2943 -0.5578 -2.5868 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653

JOB |

Energies

Energy Value Units
SCF Done: -688.325289450 Eh

Energy Value Units
HF -688.3252895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2943 -0.5578 -2.5868 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349730209 Eh

Energy Value Units
HF -688.3497302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1464 -0.5237 -2.4669 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0980 -61.2858 -52.5571 5.0423 1.0423 8.4662

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