GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496002
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: -535.361137988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 -9.6648 1.7381 9.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316

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Energies

Energy Value Units
SCF Done: -535.361137988 Eh
Zero-point correction 0.170895 Eh
Thermal correction to Energy 0.188623 Eh
Thermal correction to Enthalpy 0.189567 Eh
Thermal correction to Gibbs Free Energy 0.126753 Eh
Sum of electronic and zero-point Energies -535.190243 Eh
Sum of electronic and thermal Energies -535.172515 Eh
Sum of electronic and thermal Enthalpies -535.171571 Eh
Sum of electronic and thermal Free Energies -535.234385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 -9.6648 1.7381 9.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316

JOB |

Energies

Energy Value Units
SCF Done: -535.361137988 Eh

Energy Value Units
HF -535.361138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 -9.6648 1.7381 9.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316

JOB |

Energies

Energy Value Units
SCF Done: -535.361137988 Eh

Energy Value Units
HF -535.361138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 -9.6648 1.7381 9.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380255129 Eh

Energy Value Units
HF -535.3802551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6528 -9.2670 1.6679 9.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2032 -35.7293 -53.9125 -4.2137 -2.8195 3.0396

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