GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496062
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: -535.361139986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6287 5.4927 -3.1253 6.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428

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Energies

Energy Value Units
SCF Done: -535.361139986 Eh
Zero-point correction 0.170625 Eh
Thermal correction to Energy 0.188490 Eh
Thermal correction to Enthalpy 0.189434 Eh
Thermal correction to Gibbs Free Energy 0.125087 Eh
Sum of electronic and zero-point Energies -535.190515 Eh
Sum of electronic and thermal Energies -535.172650 Eh
Sum of electronic and thermal Enthalpies -535.171706 Eh
Sum of electronic and thermal Free Energies -535.236053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6287 5.4927 -3.1253 6.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428

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Energies

Energy Value Units
SCF Done: -535.361139986 Eh

Energy Value Units
HF -535.36114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6287 5.4927 -3.1253 6.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428

JOB |

Energies

Energy Value Units
SCF Done: -535.361139986 Eh

Energy Value Units
HF -535.36114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6287 5.4927 -3.1253 6.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380311150 Eh

Energy Value Units
HF -535.3803112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 5.3402 -2.9665 6.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0919 -60.3848 -48.8542 -4.0585 5.4150 4.9480

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