GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496200
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: -535.360787977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 -3.8592 -6.8796 8.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296

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Energies

Energy Value Units
SCF Done: -535.360787977 Eh
Zero-point correction 0.170554 Eh
Thermal correction to Energy 0.188409 Eh
Thermal correction to Enthalpy 0.189353 Eh
Thermal correction to Gibbs Free Energy 0.125949 Eh
Sum of electronic and zero-point Energies -535.190234 Eh
Sum of electronic and thermal Energies -535.172379 Eh
Sum of electronic and thermal Enthalpies -535.171435 Eh
Sum of electronic and thermal Free Energies -535.234839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 -3.8592 -6.8796 8.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296

JOB |

Energies

Energy Value Units
SCF Done: -535.360787977 Eh

Energy Value Units
HF -535.360788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 -3.8592 -6.8796 8.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296

JOB |

Energies

Energy Value Units
SCF Done: -535.360787977 Eh

Energy Value Units
HF -535.360788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 -3.8592 -6.8796 8.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379868415 Eh

Energy Value Units
HF -535.3798684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5267 -3.6447 -6.6370 8.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6223 -43.7893 -49.3129 8.2016 -6.8670 7.1255

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