GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496074
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: -535.361114087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -5.8132 -6.9847 9.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875

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Energies

Energy Value Units
SCF Done: -535.361114087 Eh
Zero-point correction 0.170563 Eh
Thermal correction to Energy 0.188440 Eh
Thermal correction to Enthalpy 0.189384 Eh
Thermal correction to Gibbs Free Energy 0.125753 Eh
Sum of electronic and zero-point Energies -535.190551 Eh
Sum of electronic and thermal Energies -535.172674 Eh
Sum of electronic and thermal Enthalpies -535.171730 Eh
Sum of electronic and thermal Free Energies -535.235361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -5.8132 -6.9847 9.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2547 -62.2101 -44.2040 -0.3610 0.6174 -4.1875

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Energies

Energy Value Units
SCF Done: -535.361114087 Eh

Energy Value Units
HF -535.3611141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -5.8132 -6.9847 9.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875

JOB |

Energies

Energy Value Units
SCF Done: -535.361114087 Eh

Energy Value Units
HF -535.3611141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -5.8132 -6.9847 9.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2547 -62.2100 -44.2040 -0.3610 0.6174 -4.1875

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380183235 Eh

Energy Value Units
HF -535.3801832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 -5.5912 -6.6614 8.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6691 -60.9810 -43.8421 -0.3551 0.6072 -4.0211

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