GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495412
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

JOB |

Energies

Energy Value Units
SCF Done: -382.395399070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1997 -0.7939 1.6451 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708

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Energies

Energy Value Units
SCF Done: -382.395399070 Eh
Zero-point correction 0.120001 Eh
Thermal correction to Energy 0.133099 Eh
Thermal correction to Enthalpy 0.134043 Eh
Thermal correction to Gibbs Free Energy 0.079912 Eh
Sum of electronic and zero-point Energies -382.275398 Eh
Sum of electronic and thermal Energies -382.262300 Eh
Sum of electronic and thermal Enthalpies -382.261356 Eh
Sum of electronic and thermal Free Energies -382.315488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1997 -0.7939 1.6451 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708

JOB |

Energies

Energy Value Units
SCF Done: -382.395399070 Eh

Energy Value Units
HF -382.3953991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1997 -0.7939 1.6451 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708

JOB |

Energies

Energy Value Units
SCF Done: -382.395399070 Eh

Energy Value Units
HF -382.3953991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1997 -0.7939 1.6451 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408945247 Eh

Energy Value Units
HF -382.4089452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1355 -0.7548 1.5582 2.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7525 -36.5165 -27.6503 -0.4088 -2.3096 4.1699

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