GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497308
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: -688.330170845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -6.2064 -2.2615 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287

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Energies

Energy Value Units
SCF Done: -688.330170845 Eh
Zero-point correction 0.221168 Eh
Thermal correction to Energy 0.243519 Eh
Thermal correction to Enthalpy 0.244463 Eh
Thermal correction to Gibbs Free Energy 0.171382 Eh
Sum of electronic and zero-point Energies -688.109003 Eh
Sum of electronic and thermal Energies -688.086652 Eh
Sum of electronic and thermal Enthalpies -688.085708 Eh
Sum of electronic and thermal Free Energies -688.158789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -6.2064 -2.2615 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287

JOB |

Energies

Energy Value Units
SCF Done: -688.330170845 Eh

Energy Value Units
HF -688.3301708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -6.2064 -2.2615 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287

JOB |

Energies

Energy Value Units
SCF Done: -688.330170845 Eh

Energy Value Units
HF -688.3301708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -6.2064 -2.2615 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354388189 Eh

Energy Value Units
HF -688.3543882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5069 -6.0012 -2.1781 6.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8049 -61.3253 -60.9136 -24.8499 12.1393 1.0218

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