GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497261
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: -688.330437146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.2104 -1.8747 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733

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Energies

Energy Value Units
SCF Done: -688.330437146 Eh
Zero-point correction 0.221246 Eh
Thermal correction to Energy 0.243483 Eh
Thermal correction to Enthalpy 0.244427 Eh
Thermal correction to Gibbs Free Energy 0.171735 Eh
Sum of electronic and zero-point Energies -688.109191 Eh
Sum of electronic and thermal Energies -688.086954 Eh
Sum of electronic and thermal Enthalpies -688.086010 Eh
Sum of electronic and thermal Free Energies -688.158702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.2104 -1.8747 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733

JOB |

Energies

Energy Value Units
SCF Done: -688.330437146 Eh

Energy Value Units
HF -688.3304371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.2104 -1.8747 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733

JOB |

Energies

Energy Value Units
SCF Done: -688.330437146 Eh

Energy Value Units
HF -688.3304371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.2104 -1.8747 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354608253 Eh

Energy Value Units
HF -688.3546083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 2.1176 -1.7608 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1903 -55.7523 -59.5576 -1.3345 7.3400 -0.8187

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