GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495988
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: -535.361727269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 0.0251 0.4805 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169

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Energies

Energy Value Units
SCF Done: -535.361727269 Eh
Zero-point correction 0.170895 Eh
Thermal correction to Energy 0.188672 Eh
Thermal correction to Enthalpy 0.189616 Eh
Thermal correction to Gibbs Free Energy 0.126783 Eh
Sum of electronic and zero-point Energies -535.190832 Eh
Sum of electronic and thermal Energies -535.173056 Eh
Sum of electronic and thermal Enthalpies -535.172111 Eh
Sum of electronic and thermal Free Energies -535.234944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 0.0251 0.4805 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169

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Energies

Energy Value Units
SCF Done: -535.361727269 Eh

Energy Value Units
HF -535.3617273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 0.0251 0.4805 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169

JOB |

Energies

Energy Value Units
SCF Done: -535.361727269 Eh

Energy Value Units
HF -535.3617273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 0.0251 0.4805 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380731479 Eh

Energy Value Units
HF -535.3807315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 0.0037 0.5030 1.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8563 -40.8257 -48.2374 4.5079 1.8131 12.6570

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