GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496044
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: -535.359438875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 4.6525 -0.4518 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682

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Energies

Energy Value Units
SCF Done: -535.359438875 Eh
Zero-point correction 0.169615 Eh
Thermal correction to Energy 0.186999 Eh
Thermal correction to Enthalpy 0.187943 Eh
Thermal correction to Gibbs Free Energy 0.124585 Eh
Sum of electronic and zero-point Energies -535.189824 Eh
Sum of electronic and thermal Energies -535.172440 Eh
Sum of electronic and thermal Enthalpies -535.171496 Eh
Sum of electronic and thermal Free Energies -535.234854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 4.6525 -0.4518 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682

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Energies

Energy Value Units
SCF Done: -535.359438875 Eh

Energy Value Units
HF -535.3594389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 4.6525 -0.4518 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682

JOB |

Energies

Energy Value Units
SCF Done: -535.359438875 Eh

Energy Value Units
HF -535.3594389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 4.6525 -0.4518 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378393355 Eh

Energy Value Units
HF -535.3783934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 4.5158 -0.4479 5.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1376 -43.9309 -46.0239 0.2618 4.2293 6.7056

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