GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497247
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: -688.327092967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 0.8130 0.3972 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6833 -85.0623 -62.4129 -3.5901 -13.8841 -9.6510

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Energies

Energy Value Units
SCF Done: -688.327092967 Eh
Zero-point correction 0.221603 Eh
Thermal correction to Energy 0.244116 Eh
Thermal correction to Enthalpy 0.245061 Eh
Thermal correction to Gibbs Free Energy 0.172179 Eh
Sum of electronic and zero-point Energies -688.105490 Eh
Sum of electronic and thermal Energies -688.082977 Eh
Sum of electronic and thermal Enthalpies -688.082032 Eh
Sum of electronic and thermal Free Energies -688.154914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 0.8130 0.3972 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6833 -85.0624 -62.4129 -3.5901 -13.8840 -9.6510

JOB |

Energies

Energy Value Units
SCF Done: -688.327092967 Eh

Energy Value Units
HF -688.327093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 0.8130 0.3972 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6833 -85.0623 -62.4129 -3.5901 -13.8840 -9.6510

JOB |

Energies

Energy Value Units
SCF Done: -688.327092967 Eh

Energy Value Units
HF -688.327093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 0.8130 0.3972 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6833 -85.0623 -62.4129 -3.5901 -13.8840 -9.6510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.351490093 Eh

Energy Value Units
HF -688.3514901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2957 0.7813 0.4375 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4184 -83.3131 -61.6262 -3.5929 -13.3625 -9.2667

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