GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496032
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: -535.357378703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 1.0888 -3.2263 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441

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Energies

Energy Value Units
SCF Done: -535.357378703 Eh
Zero-point correction 0.170218 Eh
Thermal correction to Energy 0.188605 Eh
Thermal correction to Enthalpy 0.189549 Eh
Thermal correction to Gibbs Free Energy 0.123883 Eh
Sum of electronic and zero-point Energies -535.187161 Eh
Sum of electronic and thermal Energies -535.168774 Eh
Sum of electronic and thermal Enthalpies -535.167830 Eh
Sum of electronic and thermal Free Energies -535.233496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 1.0888 -3.2263 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441

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Energies

Energy Value Units
SCF Done: -535.357378703 Eh

Energy Value Units
HF -535.3573787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 1.0888 -3.2263 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441

JOB |

Energies

Energy Value Units
SCF Done: -535.357378703 Eh

Energy Value Units
HF -535.3573787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 1.0888 -3.2263 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.376704480 Eh

Energy Value Units
HF -535.3767045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2794 1.1072 -3.0998 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7734 -51.8551 -51.1301 -4.1149 12.4138 -0.7082

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