GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
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

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Energies

Energy Value Units
SCF Done: -382.395435942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.9836 1.6335 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756

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Energies

Energy Value Units
SCF Done: -382.395435942 Eh
Zero-point correction 0.120149 Eh
Thermal correction to Energy 0.132341 Eh
Thermal correction to Enthalpy 0.133285 Eh
Thermal correction to Gibbs Free Energy 0.082442 Eh
Sum of electronic and zero-point Energies -382.275287 Eh
Sum of electronic and thermal Energies -382.263095 Eh
Sum of electronic and thermal Enthalpies -382.262151 Eh
Sum of electronic and thermal Free Energies -382.312994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.9836 1.6335 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756

JOB |

Energies

Energy Value Units
SCF Done: -382.395435942 Eh

Energy Value Units
HF -382.3954359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.9836 1.6335 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756

JOB |

Energies

Energy Value Units
SCF Done: -382.395435942 Eh

Energy Value Units
HF -382.3954359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 0.9836 1.6335 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408959234 Eh

Energy Value Units
HF -382.4089592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 0.9335 1.5478 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6775 -35.4532 -28.6268 -0.0442 -2.9575 -3.6943

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