GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496090
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: -535.361146547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.4005 0.6308 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910

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Energies

Energy Value Units
SCF Done: -535.361146547 Eh
Zero-point correction 0.170612 Eh
Thermal correction to Energy 0.188430 Eh
Thermal correction to Enthalpy 0.189374 Eh
Thermal correction to Gibbs Free Energy 0.125669 Eh
Sum of electronic and zero-point Energies -535.190535 Eh
Sum of electronic and thermal Energies -535.172716 Eh
Sum of electronic and thermal Enthalpies -535.171772 Eh
Sum of electronic and thermal Free Energies -535.235478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.4005 0.6308 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910

JOB |

Energies

Energy Value Units
SCF Done: -535.361146547 Eh

Energy Value Units
HF -535.3611465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.4005 0.6308 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910

JOB |

Energies

Energy Value Units
SCF Done: -535.361146547 Eh

Energy Value Units
HF -535.3611465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.4005 0.6308 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9792 -72.8939 -33.5148 -3.1950 -1.2229 1.1910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.380137080 Eh

Energy Value Units
HF -535.3801371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8799 0.4051 0.6291 3.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8055 -71.3023 -33.4563 -3.0948 -1.2909 1.1382

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