GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.877990017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 5.2578 2.2892 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568

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Energies

Energy Value Units
SCF Done: -458.877990017 Eh
Zero-point correction 0.145458 Eh
Thermal correction to Energy 0.160940 Eh
Thermal correction to Enthalpy 0.161884 Eh
Thermal correction to Gibbs Free Energy 0.103539 Eh
Sum of electronic and zero-point Energies -458.732532 Eh
Sum of electronic and thermal Energies -458.717051 Eh
Sum of electronic and thermal Enthalpies -458.716106 Eh
Sum of electronic and thermal Free Energies -458.774451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 5.2578 2.2892 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568

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Energies

Energy Value Units
SCF Done: -458.877990017 Eh

Energy Value Units
HF -458.87799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 5.2578 2.2892 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568

JOB |

Energies

Energy Value Units
SCF Done: -458.877990017 Eh

Energy Value Units
HF -458.87799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 5.2578 2.2892 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894449695 Eh

Energy Value Units
HF -458.8944497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 5.0668 2.2030 5.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0568 -42.4742 -39.2693 -5.2858 3.7923 7.7711

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