GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496000
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.361279221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 2.5733 -0.4918 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6235 -50.9427 -50.2531 -5.4190 -13.0655 9.0964

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Energies

Energy Value Units
SCF Done: -535.361279221 Eh
Zero-point correction 0.170469 Eh
Thermal correction to Energy 0.188401 Eh
Thermal correction to Enthalpy 0.189346 Eh
Thermal correction to Gibbs Free Energy 0.125900 Eh
Sum of electronic and zero-point Energies -535.190810 Eh
Sum of electronic and thermal Energies -535.172878 Eh
Sum of electronic and thermal Enthalpies -535.171934 Eh
Sum of electronic and thermal Free Energies -535.235379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 2.5733 -0.4918 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6235 -50.9427 -50.2530 -5.4190 -13.0655 9.0964

JOB |

Energies

Energy Value Units
SCF Done: -535.361279221 Eh

Energy Value Units
HF -535.3612792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 2.5733 -0.4918 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6236 -50.9427 -50.2531 -5.4190 -13.0655 9.0964

JOB |

Energies

Energy Value Units
SCF Done: -535.361279221 Eh

Energy Value Units
HF -535.3612792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 2.5733 -0.4918 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6236 -50.9427 -50.2531 -5.4190 -13.0655 9.0964

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380412451 Eh

Energy Value Units
HF -535.3804125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 2.5000 -0.5311 2.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6988 -50.2212 -49.4969 -5.2137 -12.4828 8.8036

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