GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496160
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: -535.359603845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -3.4032 5.0421 6.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191

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Energies

Energy Value Units
SCF Done: -535.359603845 Eh
Zero-point correction 0.170577 Eh
Thermal correction to Energy 0.188536 Eh
Thermal correction to Enthalpy 0.189480 Eh
Thermal correction to Gibbs Free Energy 0.125868 Eh
Sum of electronic and zero-point Energies -535.189027 Eh
Sum of electronic and thermal Energies -535.171068 Eh
Sum of electronic and thermal Enthalpies -535.170124 Eh
Sum of electronic and thermal Free Energies -535.233736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -3.4032 5.0421 6.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191

JOB |

Energies

Energy Value Units
SCF Done: -535.359603845 Eh

Energy Value Units
HF -535.3596038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -3.4032 5.0421 6.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191

JOB |

Energies

Energy Value Units
SCF Done: -535.359603845 Eh

Energy Value Units
HF -535.3596038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -3.4032 5.0421 6.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378496710 Eh

Energy Value Units
HF -535.3784967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -3.3152 4.8387 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3240 -42.0475 -47.3626 -5.2475 -6.7569 4.3783

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