GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496148
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: -535.361539212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7086 -3.6190 -9.0282 10.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373

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Energies

Energy Value Units
SCF Done: -535.361539212 Eh
Zero-point correction 0.170855 Eh
Thermal correction to Energy 0.188668 Eh
Thermal correction to Enthalpy 0.189612 Eh
Thermal correction to Gibbs Free Energy 0.126585 Eh
Sum of electronic and zero-point Energies -535.190684 Eh
Sum of electronic and thermal Energies -535.172871 Eh
Sum of electronic and thermal Enthalpies -535.171927 Eh
Sum of electronic and thermal Free Energies -535.234954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7086 -3.6190 -9.0282 10.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373

JOB |

Energies

Energy Value Units
SCF Done: -535.361539212 Eh

Energy Value Units
HF -535.3615392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7086 -3.6190 -9.0282 10.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373

JOB |

Energies

Energy Value Units
SCF Done: -535.361539212 Eh

Energy Value Units
HF -535.3615392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7086 -3.6190 -9.0282 10.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380577701 Eh

Energy Value Units
HF -535.3805777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4943 -3.4930 -8.6864 9.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8600 -45.5258 -48.6611 0.3798 3.0315 6.1664

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