GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495446
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: -382.395218460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 1.2821 1.4486 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746

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Energies

Energy Value Units
SCF Done: -382.395218460 Eh
Zero-point correction 0.120120 Eh
Thermal correction to Energy 0.133193 Eh
Thermal correction to Enthalpy 0.134137 Eh
Thermal correction to Gibbs Free Energy 0.080093 Eh
Sum of electronic and zero-point Energies -382.275098 Eh
Sum of electronic and thermal Energies -382.262026 Eh
Sum of electronic and thermal Enthalpies -382.261082 Eh
Sum of electronic and thermal Free Energies -382.315125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 1.2821 1.4486 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746

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Energies

Energy Value Units
SCF Done: -382.395218460 Eh

Energy Value Units
HF -382.3952185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 1.2821 1.4486 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746

JOB |

Energies

Energy Value Units
SCF Done: -382.395218460 Eh

Energy Value Units
HF -382.3952185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 1.2821 1.4486 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408840296 Eh

Energy Value Units
HF -382.4088403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7085 1.2195 1.3731 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4182 -32.5208 -34.2542 0.2568 -0.9452 -14.5101

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