GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496092
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: -535.361331679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 6.8235 1.1902 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900

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Energies

Energy Value Units
SCF Done: -535.361331679 Eh
Zero-point correction 0.170458 Eh
Thermal correction to Energy 0.188377 Eh
Thermal correction to Enthalpy 0.189321 Eh
Thermal correction to Gibbs Free Energy 0.125835 Eh
Sum of electronic and zero-point Energies -535.190874 Eh
Sum of electronic and thermal Energies -535.172955 Eh
Sum of electronic and thermal Enthalpies -535.172011 Eh
Sum of electronic and thermal Free Energies -535.235497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 6.8235 1.1902 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900

JOB |

Energies

Energy Value Units
SCF Done: -535.361331679 Eh

Energy Value Units
HF -535.3613317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 6.8235 1.1902 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900

JOB |

Energies

Energy Value Units
SCF Done: -535.361331679 Eh

Energy Value Units
HF -535.3613317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 6.8235 1.1902 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380438433 Eh

Energy Value Units
HF -535.3804384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 6.5435 1.1861 6.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5597 -51.9445 -42.2029 -2.1362 -11.4904 -3.7129

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