GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495994
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: -535.361155662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 -9.5059 1.3668 9.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028

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Energies

Energy Value Units
SCF Done: -535.361155662 Eh
Zero-point correction 0.170985 Eh
Thermal correction to Energy 0.188657 Eh
Thermal correction to Enthalpy 0.189602 Eh
Thermal correction to Gibbs Free Energy 0.126872 Eh
Sum of electronic and zero-point Energies -535.190171 Eh
Sum of electronic and thermal Energies -535.172498 Eh
Sum of electronic and thermal Enthalpies -535.171554 Eh
Sum of electronic and thermal Free Energies -535.234284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 -9.5059 1.3668 9.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028

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Energies

Energy Value Units
SCF Done: -535.361155662 Eh

Energy Value Units
HF -535.3611557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 -9.5059 1.3668 9.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028

JOB |

Energies

Energy Value Units
SCF Done: -535.361155662 Eh

Energy Value Units
HF -535.3611557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 -9.5059 1.3668 9.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0848 -35.1653 -55.3539 6.2767 2.6043 1.9028

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380277800 Eh

Energy Value Units
HF -535.3802778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 -9.1128 1.2817 9.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6050 -35.0830 -54.5048 6.1026 2.6125 1.8390

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