GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496084
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: -535.361459956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8398 -2.4326 2.9822 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614

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Energies

Energy Value Units
SCF Done: -535.361459956 Eh
Zero-point correction 0.170689 Eh
Thermal correction to Energy 0.188530 Eh
Thermal correction to Enthalpy 0.189474 Eh
Thermal correction to Gibbs Free Energy 0.126394 Eh
Sum of electronic and zero-point Energies -535.190771 Eh
Sum of electronic and thermal Energies -535.172930 Eh
Sum of electronic and thermal Enthalpies -535.171986 Eh
Sum of electronic and thermal Free Energies -535.235066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8398 -2.4326 2.9822 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614

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Energies

Energy Value Units
SCF Done: -535.361459956 Eh

Energy Value Units
HF -535.36146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8398 -2.4326 2.9822 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614

JOB |

Energies

Energy Value Units
SCF Done: -535.361459956 Eh

Energy Value Units
HF -535.36146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8398 -2.4326 2.9822 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3287 -39.1469 -53.5168 -4.4655 6.6435 14.6614

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380460900 Eh

Energy Value Units
HF -535.3804609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7851 -2.3144 2.8693 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1105 -38.9681 -52.6294 -4.3494 6.2605 14.1655

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