GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497304
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: -688.330582944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 2.3285 1.7825 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048

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Energies

Energy Value Units
SCF Done: -688.330582944 Eh
Zero-point correction 0.221256 Eh
Thermal correction to Energy 0.243485 Eh
Thermal correction to Enthalpy 0.244430 Eh
Thermal correction to Gibbs Free Energy 0.171989 Eh
Sum of electronic and zero-point Energies -688.109327 Eh
Sum of electronic and thermal Energies -688.087098 Eh
Sum of electronic and thermal Enthalpies -688.086153 Eh
Sum of electronic and thermal Free Energies -688.158594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 2.3285 1.7825 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048

JOB |

Energies

Energy Value Units
SCF Done: -688.330582944 Eh

Energy Value Units
HF -688.3305829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 2.3285 1.7825 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048

JOB |

Energies

Energy Value Units
SCF Done: -688.330582944 Eh

Energy Value Units
HF -688.3305829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 2.3285 1.7825 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354735493 Eh

Energy Value Units
HF -688.3547355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4168 2.2316 1.7065 2.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0921 -55.7903 -59.7363 -1.7078 -7.1257 0.5034

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