GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496154
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: -535.361032152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 4.1259 -0.2222 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149

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Energies

Energy Value Units
SCF Done: -535.361032152 Eh
Zero-point correction 0.170607 Eh
Thermal correction to Energy 0.188488 Eh
Thermal correction to Enthalpy 0.189433 Eh
Thermal correction to Gibbs Free Energy 0.125336 Eh
Sum of electronic and zero-point Energies -535.190425 Eh
Sum of electronic and thermal Energies -535.172544 Eh
Sum of electronic and thermal Enthalpies -535.171599 Eh
Sum of electronic and thermal Free Energies -535.235696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 4.1259 -0.2222 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149

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Energies

Energy Value Units
SCF Done: -535.361032152 Eh

Energy Value Units
HF -535.3610322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 4.1259 -0.2222 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149

JOB |

Energies

Energy Value Units
SCF Done: -535.361032152 Eh

Energy Value Units
HF -535.3610322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 4.1259 -0.2222 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380217111 Eh

Energy Value Units
HF -535.3802171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1211 4.0448 -0.2161 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0698 -55.5672 -56.1907 1.9184 1.0071 1.3099

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