GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496008
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: -535.359456101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 5.8787 -0.6855 6.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511

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Energies

Energy Value Units
SCF Done: -535.359456101 Eh
Zero-point correction 0.169891 Eh
Thermal correction to Energy 0.187154 Eh
Thermal correction to Enthalpy 0.188098 Eh
Thermal correction to Gibbs Free Energy 0.125110 Eh
Sum of electronic and zero-point Energies -535.189565 Eh
Sum of electronic and thermal Energies -535.172302 Eh
Sum of electronic and thermal Enthalpies -535.171358 Eh
Sum of electronic and thermal Free Energies -535.234346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 5.8787 -0.6855 6.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511

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Energies

Energy Value Units
SCF Done: -535.359456101 Eh

Energy Value Units
HF -535.3594561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 5.8787 -0.6855 6.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511

JOB |

Energies

Energy Value Units
SCF Done: -535.359456101 Eh

Energy Value Units
HF -535.3594561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 5.8787 -0.6855 6.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378373963 Eh

Energy Value Units
HF -535.378374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5399 5.6792 -0.6618 5.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4345 -43.7650 -45.3662 7.9375 5.2545 5.8998

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