GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495434
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: -382.395252890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 1.9331 1.6419 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237

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Energies

Energy Value Units
SCF Done: -382.395252890 Eh
Zero-point correction 0.120245 Eh
Thermal correction to Energy 0.132349 Eh
Thermal correction to Enthalpy 0.133293 Eh
Thermal correction to Gibbs Free Energy 0.082927 Eh
Sum of electronic and zero-point Energies -382.275008 Eh
Sum of electronic and thermal Energies -382.262904 Eh
Sum of electronic and thermal Enthalpies -382.261960 Eh
Sum of electronic and thermal Free Energies -382.312325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 1.9331 1.6419 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237

JOB |

Energies

Energy Value Units
SCF Done: -382.395252890 Eh

Energy Value Units
HF -382.3952529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 1.9331 1.6419 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237

JOB |

Energies

Energy Value Units
SCF Done: -382.395252890 Eh

Energy Value Units
HF -382.3952529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 1.9331 1.6419 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408855239 Eh

Energy Value Units
HF -382.4088552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 1.8367 1.5554 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4311 -36.9776 -29.1729 -2.0829 -12.3377 6.7966

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