GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497195
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

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Energies

Energy Value Units
SCF Done: -688.330592675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 2.1827 -1.8503 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144

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Energies

Energy Value Units
SCF Done: -688.330592675 Eh
Zero-point correction 0.221390 Eh
Thermal correction to Energy 0.243566 Eh
Thermal correction to Enthalpy 0.244510 Eh
Thermal correction to Gibbs Free Energy 0.172030 Eh
Sum of electronic and zero-point Energies -688.109203 Eh
Sum of electronic and thermal Energies -688.087027 Eh
Sum of electronic and thermal Enthalpies -688.086082 Eh
Sum of electronic and thermal Free Energies -688.158562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 2.1827 -1.8503 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144

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Energies

Energy Value Units
SCF Done: -688.330592675 Eh

Energy Value Units
HF -688.3305927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 2.1827 -1.8503 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144

JOB |

Energies

Energy Value Units
SCF Done: -688.330592675 Eh

Energy Value Units
HF -688.3305927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 2.1827 -1.8503 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.354570235 Eh

Energy Value Units
HF -688.3545702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 2.0974 -1.7520 2.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1420 -59.6638 -56.7669 -2.4803 4.3176 0.4094

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