GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497221
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: -688.326997994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 0.6124 -0.3328 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862

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Energies

Energy Value Units
SCF Done: -688.326997994 Eh
Zero-point correction 0.221680 Eh
Thermal correction to Energy 0.244097 Eh
Thermal correction to Enthalpy 0.245042 Eh
Thermal correction to Gibbs Free Energy 0.172274 Eh
Sum of electronic and zero-point Energies -688.105318 Eh
Sum of electronic and thermal Energies -688.082901 Eh
Sum of electronic and thermal Enthalpies -688.081956 Eh
Sum of electronic and thermal Free Energies -688.154724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 0.6124 -0.3328 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -63.3634 -63.5563 -10.3061 2.2771 -10.6862

JOB |

Energies

Energy Value Units
SCF Done: -688.326997994 Eh

Energy Value Units
HF -688.326998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 0.6124 -0.3328 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862

JOB |

Energies

Energy Value Units
SCF Done: -688.326997994 Eh

Energy Value Units
HF -688.326998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 0.6124 -0.3328 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.351555916 Eh

Energy Value Units
HF -688.3515559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0240 0.5543 -0.2823 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4403 -62.5032 -62.6828 -9.9296 2.2238 -10.3060

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