GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496118
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

JOB |

Energies

Energy Value Units
SCF Done: -535.360782132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8645 -6.6355 -0.1387 6.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354

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Energies

Energy Value Units
SCF Done: -535.360782132 Eh
Zero-point correction 0.170630 Eh
Thermal correction to Energy 0.188503 Eh
Thermal correction to Enthalpy 0.189447 Eh
Thermal correction to Gibbs Free Energy 0.125955 Eh
Sum of electronic and zero-point Energies -535.190152 Eh
Sum of electronic and thermal Energies -535.172279 Eh
Sum of electronic and thermal Enthalpies -535.171335 Eh
Sum of electronic and thermal Free Energies -535.234827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8645 -6.6355 -0.1387 6.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354

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Energies

Energy Value Units
SCF Done: -535.360782132 Eh

Energy Value Units
HF -535.3607821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8645 -6.6355 -0.1387 6.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354

JOB |

Energies

Energy Value Units
SCF Done: -535.360782132 Eh

Energy Value Units
HF -535.3607821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8645 -6.6355 -0.1387 6.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379932229 Eh

Energy Value Units
HF -535.3799322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7539 -6.3844 -0.1121 6.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0119 -36.9416 -50.7585 -4.2836 9.2559 0.4990

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