GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496130
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: -535.360633342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 -2.3543 -1.4117 6.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641

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Energies

Energy Value Units
SCF Done: -535.360633342 Eh
Zero-point correction 0.171015 Eh
Thermal correction to Energy 0.188792 Eh
Thermal correction to Enthalpy 0.189736 Eh
Thermal correction to Gibbs Free Energy 0.126543 Eh
Sum of electronic and zero-point Energies -535.189619 Eh
Sum of electronic and thermal Energies -535.171841 Eh
Sum of electronic and thermal Enthalpies -535.170897 Eh
Sum of electronic and thermal Free Energies -535.234091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 -2.3543 -1.4117 6.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641

JOB |

Energies

Energy Value Units
SCF Done: -535.360633342 Eh

Energy Value Units
HF -535.3606333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 -2.3543 -1.4117 6.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641

JOB |

Energies

Energy Value Units
SCF Done: -535.360633342 Eh

Energy Value Units
HF -535.3606333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 -2.3543 -1.4117 6.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4336 -68.5828 -30.6809 8.8976 -4.4861 -8.9641

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379983162 Eh

Energy Value Units
HF -535.3799832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 -2.2938 -1.3035 6.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3392 -67.1146 -30.7683 8.5904 -4.3452 -8.6115

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