GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495440
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: -382.395351807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -0.3907 1.7076 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416

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Energies

Energy Value Units
SCF Done: -382.395351807 Eh
Zero-point correction 0.120044 Eh
Thermal correction to Energy 0.133137 Eh
Thermal correction to Enthalpy 0.134082 Eh
Thermal correction to Gibbs Free Energy 0.080143 Eh
Sum of electronic and zero-point Energies -382.275307 Eh
Sum of electronic and thermal Energies -382.262214 Eh
Sum of electronic and thermal Enthalpies -382.261270 Eh
Sum of electronic and thermal Free Energies -382.315209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -0.3907 1.7076 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416

JOB |

Energies

Energy Value Units
SCF Done: -382.395351807 Eh

Energy Value Units
HF -382.3953518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -0.3907 1.7076 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416

JOB |

Energies

Energy Value Units
SCF Done: -382.395351807 Eh

Energy Value Units
HF -382.3953518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -0.3907 1.7076 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408862840 Eh

Energy Value Units
HF -382.4088628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 -0.3717 1.6168 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2319 -33.7245 -29.0029 -0.9988 -2.4884 5.2115

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