GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496122
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: -535.361008645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7055 1.6381 3.0628 6.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388

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Energies

Energy Value Units
SCF Done: -535.361008645 Eh
Zero-point correction 0.170400 Eh
Thermal correction to Energy 0.188346 Eh
Thermal correction to Enthalpy 0.189291 Eh
Thermal correction to Gibbs Free Energy 0.125374 Eh
Sum of electronic and zero-point Energies -535.190608 Eh
Sum of electronic and thermal Energies -535.172662 Eh
Sum of electronic and thermal Enthalpies -535.171718 Eh
Sum of electronic and thermal Free Energies -535.235634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7055 1.6381 3.0628 6.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3398 -62.5616 -41.7710 -2.5882 -3.0688 3.1388

JOB |

Energies

Energy Value Units
SCF Done: -535.361008645 Eh

Energy Value Units
HF -535.3610086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7055 1.6381 3.0628 6.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388

JOB |

Energies

Energy Value Units
SCF Done: -535.361008645 Eh

Energy Value Units
HF -535.3610086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7055 1.6381 3.0628 6.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3399 -62.5616 -41.7710 -2.5882 -3.0688 3.1388

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379994586 Eh

Energy Value Units
HF -535.3799946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5320 1.5520 2.9303 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4311 -61.4348 -41.3746 -2.4612 -3.0174 2.9491

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