GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496004
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: -535.356850423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 1.8631 -1.4384 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355

JOB |

Energies

Energy Value Units
SCF Done: -535.356850423 Eh
Zero-point correction 0.169991 Eh
Thermal correction to Energy 0.188486 Eh
Thermal correction to Enthalpy 0.189430 Eh
Thermal correction to Gibbs Free Energy 0.123604 Eh
Sum of electronic and zero-point Energies -535.186859 Eh
Sum of electronic and thermal Energies -535.168364 Eh
Sum of electronic and thermal Enthalpies -535.167420 Eh
Sum of electronic and thermal Free Energies -535.233246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 1.8631 -1.4384 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355

JOB |

Energies

Energy Value Units
SCF Done: -535.356850423 Eh

Energy Value Units
HF -535.3568504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 1.8631 -1.4384 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355

JOB |

Energies

Energy Value Units
SCF Done: -535.356850423 Eh

Energy Value Units
HF -535.3568504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 1.8631 -1.4384 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.376524032 Eh

Energy Value Units
HF -535.376524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8814 1.7698 -1.3714 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8065 -36.9177 -53.2803 0.6907 -2.4469 6.7475

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