GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497213
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: -688.324508553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.3153 3.7903 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568

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Energies

Energy Value Units
SCF Done: -688.324508553 Eh
Zero-point correction 0.220358 Eh
Thermal correction to Energy 0.243537 Eh
Thermal correction to Enthalpy 0.244481 Eh
Thermal correction to Gibbs Free Energy 0.168226 Eh
Sum of electronic and zero-point Energies -688.104151 Eh
Sum of electronic and thermal Energies -688.080972 Eh
Sum of electronic and thermal Enthalpies -688.080028 Eh
Sum of electronic and thermal Free Energies -688.156282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.3153 3.7903 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568

JOB |

Energies

Energy Value Units
SCF Done: -688.324508553 Eh

Energy Value Units
HF -688.3245086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.3153 3.7903 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568

JOB |

Energies

Energy Value Units
SCF Done: -688.324508553 Eh

Energy Value Units
HF -688.3245086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.3153 3.7903 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.349267452 Eh

Energy Value Units
HF -688.3492675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 0.2689 3.6373 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7362 -70.6843 -56.1425 2.9097 -11.3109 -6.7350

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