GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495450
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: -382.395334427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9964 -0.1046 1.7252 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181

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Energies

Energy Value Units
SCF Done: -382.395334427 Eh
Zero-point correction 0.119867 Eh
Thermal correction to Energy 0.132147 Eh
Thermal correction to Enthalpy 0.133092 Eh
Thermal correction to Gibbs Free Energy 0.081533 Eh
Sum of electronic and zero-point Energies -382.275468 Eh
Sum of electronic and thermal Energies -382.263187 Eh
Sum of electronic and thermal Enthalpies -382.262243 Eh
Sum of electronic and thermal Free Energies -382.313801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9964 -0.1046 1.7252 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181

JOB |

Energies

Energy Value Units
SCF Done: -382.395334427 Eh

Energy Value Units
HF -382.3953344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9964 -0.1046 1.7252 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181

JOB |

Energies

Energy Value Units
SCF Done: -382.395334427 Eh

Energy Value Units
HF -382.3953344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9964 -0.1046 1.7252 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408841894 Eh

Energy Value Units
HF -382.4088419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 -0.0996 1.6342 1.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8952 -34.0882 -27.9219 -1.5622 -0.5951 5.7626

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