GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497310
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: -688.326187910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -3.1201 -2.3603 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469

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Energies

Energy Value Units
SCF Done: -688.326187910 Eh
Zero-point correction 0.220419 Eh
Thermal correction to Energy 0.243406 Eh
Thermal correction to Enthalpy 0.244351 Eh
Thermal correction to Gibbs Free Energy 0.168388 Eh
Sum of electronic and zero-point Energies -688.105769 Eh
Sum of electronic and thermal Energies -688.082782 Eh
Sum of electronic and thermal Enthalpies -688.081837 Eh
Sum of electronic and thermal Free Energies -688.157800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -3.1201 -2.3603 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4213 -57.1212 -64.9155 -4.7561 -5.3477 7.8469

JOB |

Energies

Energy Value Units
SCF Done: -688.326187910 Eh

Energy Value Units
HF -688.3261879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -3.1201 -2.3603 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469

JOB |

Energies

Energy Value Units
SCF Done: -688.326187910 Eh

Energy Value Units
HF -688.3261879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -3.1201 -2.3603 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350379345 Eh

Energy Value Units
HF -688.3503793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 -3.0249 -2.1855 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9521 -56.6038 -64.0034 -4.5551 -5.0364 7.6004

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