GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496136
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: -535.361338232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -6.1393 -1.3302 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591

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Energies

Energy Value Units
SCF Done: -535.361338232 Eh
Zero-point correction 0.170513 Eh
Thermal correction to Energy 0.188403 Eh
Thermal correction to Enthalpy 0.189348 Eh
Thermal correction to Gibbs Free Energy 0.125879 Eh
Sum of electronic and zero-point Energies -535.190825 Eh
Sum of electronic and thermal Energies -535.172935 Eh
Sum of electronic and thermal Enthalpies -535.171991 Eh
Sum of electronic and thermal Free Energies -535.235459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -6.1393 -1.3302 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591

JOB |

Energies

Energy Value Units
SCF Done: -535.361338232 Eh

Energy Value Units
HF -535.3613382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -6.1393 -1.3302 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591

JOB |

Energies

Energy Value Units
SCF Done: -535.361338232 Eh

Energy Value Units
HF -535.3613382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -6.1393 -1.3302 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380447984 Eh

Energy Value Units
HF -535.380448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9373 -5.9326 -1.2753 6.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2783 -34.7705 -53.0995 -5.4762 8.9619 2.1872

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