GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496076
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: -535.361013448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.4343 0.4500 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451

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Energies

Energy Value Units
SCF Done: -535.361013448 Eh
Zero-point correction 0.170651 Eh
Thermal correction to Energy 0.188500 Eh
Thermal correction to Enthalpy 0.189444 Eh
Thermal correction to Gibbs Free Energy 0.125890 Eh
Sum of electronic and zero-point Energies -535.190363 Eh
Sum of electronic and thermal Energies -535.172513 Eh
Sum of electronic and thermal Enthalpies -535.171569 Eh
Sum of electronic and thermal Free Energies -535.235123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.4343 0.4500 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8923 -39.8690 -53.5062 -7.6706 -0.1041 13.4450

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Energies

Energy Value Units
SCF Done: -535.361013448 Eh

Energy Value Units
HF -535.3610134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.4343 0.4500 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451

JOB |

Energies

Energy Value Units
SCF Done: -535.361013448 Eh

Energy Value Units
HF -535.3610134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.4343 0.4500 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380378503 Eh

Energy Value Units
HF -535.3803785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 -0.4306 0.4528 2.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3105 -39.5546 -52.7242 -7.3517 -0.1580 12.9230

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