GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496014
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: -535.359478439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -5.3741 -1.0800 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816

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Energies

Energy Value Units
SCF Done: -535.359478439 Eh
Zero-point correction 0.170022 Eh
Thermal correction to Energy 0.188157 Eh
Thermal correction to Enthalpy 0.189101 Eh
Thermal correction to Gibbs Free Energy 0.123182 Eh
Sum of electronic and zero-point Energies -535.189457 Eh
Sum of electronic and thermal Energies -535.171321 Eh
Sum of electronic and thermal Enthalpies -535.170377 Eh
Sum of electronic and thermal Free Energies -535.236297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -5.3741 -1.0800 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816

JOB |

Energies

Energy Value Units
SCF Done: -535.359478439 Eh

Energy Value Units
HF -535.3594784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -5.3741 -1.0800 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816

JOB |

Energies

Energy Value Units
SCF Done: -535.359478439 Eh

Energy Value Units
HF -535.3594784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -5.3741 -1.0800 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378415393 Eh

Energy Value Units
HF -535.3784154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2977 -5.1955 -1.0396 6.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4073 -42.9082 -46.5777 0.9841 4.3626 -5.0388

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