GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496094
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: -535.361013094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 -0.4171 0.4497 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847

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Energies

Energy Value Units
SCF Done: -535.361013094 Eh
Zero-point correction 0.170655 Eh
Thermal correction to Energy 0.188495 Eh
Thermal correction to Enthalpy 0.189440 Eh
Thermal correction to Gibbs Free Energy 0.125944 Eh
Sum of electronic and zero-point Energies -535.190358 Eh
Sum of electronic and thermal Energies -535.172518 Eh
Sum of electronic and thermal Enthalpies -535.171573 Eh
Sum of electronic and thermal Free Energies -535.235069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 -0.4171 0.4497 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8805 -39.8583 -53.4632 7.7010 0.0693 13.4847

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Energies

Energy Value Units
SCF Done: -535.361013094 Eh

Energy Value Units
HF -535.3610131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 -0.4171 0.4497 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847

JOB |

Energies

Energy Value Units
SCF Done: -535.361013094 Eh

Energy Value Units
HF -535.3610131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 -0.4171 0.4497 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380376468 Eh

Energy Value Units
HF -535.3803765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -0.4141 0.4524 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2994 -39.5445 -52.6826 7.3804 0.1247 12.9621

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