GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496112
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: -535.360855922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3161 -0.1923 -1.5027 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693

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Energies

Energy Value Units
SCF Done: -535.360855922 Eh
Zero-point correction 0.170534 Eh
Thermal correction to Energy 0.188506 Eh
Thermal correction to Enthalpy 0.189450 Eh
Thermal correction to Gibbs Free Energy 0.125483 Eh
Sum of electronic and zero-point Energies -535.190322 Eh
Sum of electronic and thermal Energies -535.172350 Eh
Sum of electronic and thermal Enthalpies -535.171406 Eh
Sum of electronic and thermal Free Energies -535.235373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3161 -0.1923 -1.5027 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693

JOB |

Energies

Energy Value Units
SCF Done: -535.360855922 Eh

Energy Value Units
HF -535.3608559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3161 -0.1923 -1.5027 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693

JOB |

Energies

Energy Value Units
SCF Done: -535.360855922 Eh

Energy Value Units
HF -535.3608559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3161 -0.1923 -1.5027 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379940417 Eh

Energy Value Units
HF -535.3799404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0640 -0.1852 -1.4211 6.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4947 -46.3069 -44.3020 2.9637 1.1880 -11.0272

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