GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496204
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: -535.361287756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7613 -0.7313 -3.0301 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288

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Energies

Energy Value Units
SCF Done: -535.361287756 Eh
Zero-point correction 0.171167 Eh
Thermal correction to Energy 0.188784 Eh
Thermal correction to Enthalpy 0.189728 Eh
Thermal correction to Gibbs Free Energy 0.127724 Eh
Sum of electronic and zero-point Energies -535.190121 Eh
Sum of electronic and thermal Energies -535.172504 Eh
Sum of electronic and thermal Enthalpies -535.171560 Eh
Sum of electronic and thermal Free Energies -535.233564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7613 -0.7313 -3.0301 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288

JOB |

Energies

Energy Value Units
SCF Done: -535.361287756 Eh

Energy Value Units
HF -535.3612878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7613 -0.7313 -3.0301 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288

JOB |

Energies

Energy Value Units
SCF Done: -535.361287756 Eh

Energy Value Units
HF -535.3612878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7613 -0.7313 -3.0301 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380509655 Eh

Energy Value Units
HF -535.3805097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7033 -0.7135 -2.9438 4.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6863 -71.7656 -35.3978 -0.8222 -1.5825 5.5639

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