GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496138
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: -535.359292838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -0.0836 0.8633 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8548 -56.0985 -48.8380 -3.0198 -11.7738 9.0639

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Energies

Energy Value Units
SCF Done: -535.359292838 Eh
Zero-point correction 0.171059 Eh
Thermal correction to Energy 0.188960 Eh
Thermal correction to Enthalpy 0.189904 Eh
Thermal correction to Gibbs Free Energy 0.126797 Eh
Sum of electronic and zero-point Energies -535.188234 Eh
Sum of electronic and thermal Energies -535.170333 Eh
Sum of electronic and thermal Enthalpies -535.169389 Eh
Sum of electronic and thermal Free Energies -535.232496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -0.0836 0.8633 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8548 -56.0985 -48.8380 -3.0198 -11.7738 9.0639

JOB |

Energies

Energy Value Units
SCF Done: -535.359292838 Eh

Energy Value Units
HF -535.3592928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -0.0836 0.8633 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8548 -56.0984 -48.8380 -3.0198 -11.7738 9.0639

JOB |

Energies

Energy Value Units
SCF Done: -535.359292838 Eh

Energy Value Units
HF -535.3592928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -0.0836 0.8633 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8548 -56.0984 -48.8380 -3.0198 -11.7738 9.0639

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378668989 Eh

Energy Value Units
HF -535.378669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0273 -0.0710 0.7678 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4870 -55.2295 -48.1304 -2.8793 -11.1696 8.7539

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