GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497125
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: -688.326353493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -2.0839 -4.7262 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780

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Energies

Energy Value Units
SCF Done: -688.326353493 Eh
Zero-point correction 0.220918 Eh
Thermal correction to Energy 0.243698 Eh
Thermal correction to Enthalpy 0.244642 Eh
Thermal correction to Gibbs Free Energy 0.170287 Eh
Sum of electronic and zero-point Energies -688.105436 Eh
Sum of electronic and thermal Energies -688.082655 Eh
Sum of electronic and thermal Enthalpies -688.081711 Eh
Sum of electronic and thermal Free Energies -688.156067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -2.0839 -4.7262 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780

JOB |

Energies

Energy Value Units
SCF Done: -688.326353493 Eh

Energy Value Units
HF -688.3263535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -2.0839 -4.7262 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780

JOB |

Energies

Energy Value Units
SCF Done: -688.326353493 Eh

Energy Value Units
HF -688.3263535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -2.0839 -4.7262 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.350800176 Eh

Energy Value Units
HF -688.3508002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7439 -1.9817 -4.5200 5.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1200 -68.8719 -47.7348 17.3999 2.5143 -6.4405

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