GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495998
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

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Energies

Energy Value Units
SCF Done: -535.359506064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -5.8637 -0.7468 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070

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Energies

Energy Value Units
SCF Done: -535.359506064 Eh
Zero-point correction 0.169889 Eh
Thermal correction to Energy 0.188105 Eh
Thermal correction to Enthalpy 0.189049 Eh
Thermal correction to Gibbs Free Energy 0.122816 Eh
Sum of electronic and zero-point Energies -535.189617 Eh
Sum of electronic and thermal Energies -535.171401 Eh
Sum of electronic and thermal Enthalpies -535.170457 Eh
Sum of electronic and thermal Free Energies -535.236690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -5.8637 -0.7469 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070

JOB |

Energies

Energy Value Units
SCF Done: -535.359506064 Eh

Energy Value Units
HF -535.3595061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -5.8637 -0.7469 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070

JOB |

Energies

Energy Value Units
SCF Done: -535.359506064 Eh

Energy Value Units
HF -535.3595061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -5.8637 -0.7469 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378374094 Eh

Energy Value Units
HF -535.3783741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4077 -5.6581 -0.7331 6.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3286 -45.7510 -43.8551 -6.1027 -2.8481 -5.3526

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