GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495428
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: -382.395224573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 1.1690 1.5801 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779

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Energies

Energy Value Units
SCF Done: -382.395224573 Eh
Zero-point correction 0.119787 Eh
Thermal correction to Energy 0.131237 Eh
Thermal correction to Enthalpy 0.132181 Eh
Thermal correction to Gibbs Free Energy 0.083942 Eh
Sum of electronic and zero-point Energies -382.275438 Eh
Sum of electronic and thermal Energies -382.263988 Eh
Sum of electronic and thermal Enthalpies -382.263043 Eh
Sum of electronic and thermal Free Energies -382.311283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 1.1690 1.5801 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7935 -37.4666 -29.2093 -2.0816 -14.9392 5.6779

JOB |

Energies

Energy Value Units
SCF Done: -382.395224573 Eh

Energy Value Units
HF -382.3952246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 1.1690 1.5801 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779

JOB |

Energies

Energy Value Units
SCF Done: -382.395224573 Eh

Energy Value Units
HF -382.3952246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 1.1690 1.5801 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7934 -37.4666 -29.2093 -2.0816 -14.9392 5.6779

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408808262 Eh

Energy Value Units
HF -382.4088083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 1.1066 1.4985 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5664 -36.8978 -29.0202 -2.0039 -14.2900 5.4612

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