GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496086
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: -535.361218233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5015 -2.5902 0.5339 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029

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Energies

Energy Value Units
SCF Done: -535.361218233 Eh
Zero-point correction 0.170214 Eh
Thermal correction to Energy 0.188189 Eh
Thermal correction to Enthalpy 0.189133 Eh
Thermal correction to Gibbs Free Energy 0.125094 Eh
Sum of electronic and zero-point Energies -535.191004 Eh
Sum of electronic and thermal Energies -535.173029 Eh
Sum of electronic and thermal Enthalpies -535.172085 Eh
Sum of electronic and thermal Free Energies -535.236124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5015 -2.5902 0.5339 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029

JOB |

Energies

Energy Value Units
SCF Done: -535.361218233 Eh

Energy Value Units
HF -535.3612182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5015 -2.5902 0.5339 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029

JOB |

Energies

Energy Value Units
SCF Done: -535.361218233 Eh

Energy Value Units
HF -535.3612182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5015 -2.5902 0.5339 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3906 -39.3228 -51.2125 -6.6917 -3.2696 7.8029

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380164591 Eh

Energy Value Units
HF -535.3801646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3128 -2.4226 0.5027 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0306 -39.0310 -50.5364 -6.3224 -3.0945 7.6602

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