GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496100
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

JOB |

Energies

Energy Value Units
SCF Done: -535.361338269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -6.1378 -1.3279 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9777 -34.8796 -53.9146 5.8689 -9.2702 2.2452

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Energies

Energy Value Units
SCF Done: -535.361338269 Eh
Zero-point correction 0.170515 Eh
Thermal correction to Energy 0.188407 Eh
Thermal correction to Enthalpy 0.189351 Eh
Thermal correction to Gibbs Free Energy 0.125883 Eh
Sum of electronic and zero-point Energies -535.190823 Eh
Sum of electronic and thermal Energies -535.172932 Eh
Sum of electronic and thermal Enthalpies -535.171988 Eh
Sum of electronic and thermal Free Energies -535.235455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -6.1378 -1.3279 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9777 -34.8796 -53.9146 5.8689 -9.2702 2.2452

JOB |

Energies

Energy Value Units
SCF Done: -535.361338269 Eh

Energy Value Units
HF -535.3613383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -6.1378 -1.3279 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9777 -34.8795 -53.9146 5.8689 -9.2702 2.2452

JOB |

Energies

Energy Value Units
SCF Done: -535.361338269 Eh

Energy Value Units
HF -535.3613383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 -6.1378 -1.3279 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9777 -34.8795 -53.9146 5.8689 -9.2702 2.2452

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380447080 Eh

Energy Value Units
HF -535.3804471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9219 -5.9308 -1.2736 6.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2380 -34.7514 -53.1396 5.4794 -8.9532 2.1740

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