GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496134
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: -535.361506806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -1.0575 7.7203 8.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368

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Energies

Energy Value Units
SCF Done: -535.361506806 Eh
Zero-point correction 0.170671 Eh
Thermal correction to Energy 0.188491 Eh
Thermal correction to Enthalpy 0.189435 Eh
Thermal correction to Gibbs Free Energy 0.126401 Eh
Sum of electronic and zero-point Energies -535.190836 Eh
Sum of electronic and thermal Energies -535.173016 Eh
Sum of electronic and thermal Enthalpies -535.172071 Eh
Sum of electronic and thermal Free Energies -535.235106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -1.0575 7.7203 8.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368

JOB |

Energies

Energy Value Units
SCF Done: -535.361506806 Eh

Energy Value Units
HF -535.3615068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -1.0575 7.7203 8.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368

JOB |

Energies

Energy Value Units
SCF Done: -535.361506806 Eh

Energy Value Units
HF -535.3615068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -1.0575 7.7203 8.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380585600 Eh

Energy Value Units
HF -535.3805856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8544 -1.0525 7.4551 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3502 -47.1060 -46.1187 10.4191 2.7723 -4.4645

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