GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497120
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: -688.326169621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -1.4027 -2.2237 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196

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Energies

Energy Value Units
SCF Done: -688.326169621 Eh
Zero-point correction 0.220827 Eh
Thermal correction to Energy 0.243702 Eh
Thermal correction to Enthalpy 0.244646 Eh
Thermal correction to Gibbs Free Energy 0.170095 Eh
Sum of electronic and zero-point Energies -688.105343 Eh
Sum of electronic and thermal Energies -688.082468 Eh
Sum of electronic and thermal Enthalpies -688.081524 Eh
Sum of electronic and thermal Free Energies -688.156074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -1.4027 -2.2237 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196

JOB |

Energies

Energy Value Units
SCF Done: -688.326169621 Eh

Energy Value Units
HF -688.3261696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -1.4027 -2.2237 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196

JOB |

Energies

Energy Value Units
SCF Done: -688.326169621 Eh

Energy Value Units
HF -688.3261696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -1.4027 -2.2237 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.350604461 Eh

Energy Value Units
HF -688.3506045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9054 -1.3409 -2.0955 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7971 -72.0657 -44.3396 -5.9472 -3.1633 12.6004

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