GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497255
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: -688.330579182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3596 2.0576 0.0536 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5591 -51.8468 -70.8802 -27.0808 -3.3638 16.2563

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Energies

Energy Value Units
SCF Done: -688.330579182 Eh
Zero-point correction 0.220859 Eh
Thermal correction to Energy 0.243312 Eh
Thermal correction to Enthalpy 0.244257 Eh
Thermal correction to Gibbs Free Energy 0.170963 Eh
Sum of electronic and zero-point Energies -688.109720 Eh
Sum of electronic and thermal Energies -688.087267 Eh
Sum of electronic and thermal Enthalpies -688.086323 Eh
Sum of electronic and thermal Free Energies -688.159616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3596 2.0576 0.0536 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5591 -51.8468 -70.8802 -27.0808 -3.3638 16.2563

JOB |

Energies

Energy Value Units
SCF Done: -688.330579182 Eh

Energy Value Units
HF -688.3305792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3596 2.0576 0.0536 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5591 -51.8468 -70.8803 -27.0808 -3.3638 16.2563

JOB |

Energies

Energy Value Units
SCF Done: -688.330579182 Eh

Energy Value Units
HF -688.3305792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3596 2.0576 0.0536 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5591 -51.8468 -70.8803 -27.0808 -3.3638 16.2563

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354575595 Eh

Energy Value Units
HF -688.3545756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3306 1.9695 -0.0068 2.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0538 -51.1968 -69.8325 -26.1591 -3.2211 15.7256

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