GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495456
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: -382.395342756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 0.6790 1.7118 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322

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Energies

Energy Value Units
SCF Done: -382.395342756 Eh
Zero-point correction 0.120156 Eh
Thermal correction to Energy 0.132305 Eh
Thermal correction to Enthalpy 0.133250 Eh
Thermal correction to Gibbs Free Energy 0.082752 Eh
Sum of electronic and zero-point Energies -382.275186 Eh
Sum of electronic and thermal Energies -382.263037 Eh
Sum of electronic and thermal Enthalpies -382.262093 Eh
Sum of electronic and thermal Free Energies -382.312591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 0.6790 1.7118 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322

JOB |

Energies

Energy Value Units
SCF Done: -382.395342756 Eh

Energy Value Units
HF -382.3953428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 0.6790 1.7118 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322

JOB |

Energies

Energy Value Units
SCF Done: -382.395342756 Eh

Energy Value Units
HF -382.3953428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 0.6790 1.7118 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.408866712 Eh

Energy Value Units
HF -382.4088667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7737 0.6446 1.6213 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5196 -33.8601 -29.4133 0.3897 -3.4621 -4.3428

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