GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496208
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: -535.359160777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 -4.2394 4.8230 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936

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Energies

Energy Value Units
SCF Done: -535.359160777 Eh
Zero-point correction 0.170662 Eh
Thermal correction to Energy 0.188626 Eh
Thermal correction to Enthalpy 0.189570 Eh
Thermal correction to Gibbs Free Energy 0.125593 Eh
Sum of electronic and zero-point Energies -535.188499 Eh
Sum of electronic and thermal Energies -535.170535 Eh
Sum of electronic and thermal Enthalpies -535.169590 Eh
Sum of electronic and thermal Free Energies -535.233568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 -4.2394 4.8230 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936

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Energies

Energy Value Units
SCF Done: -535.359160777 Eh

Energy Value Units
HF -535.3591608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 -4.2394 4.8230 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936

JOB |

Energies

Energy Value Units
SCF Done: -535.359160777 Eh

Energy Value Units
HF -535.3591608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 -4.2394 4.8230 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378323457 Eh

Energy Value Units
HF -535.3783235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3327 -4.1360 4.6170 6.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4782 -44.8821 -46.1006 5.2287 4.9557 6.2053

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