GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498747
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: -458.877925454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 5.3108 1.1404 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299

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Energies

Energy Value Units
SCF Done: -458.877925454 Eh
Zero-point correction 0.145331 Eh
Thermal correction to Energy 0.160819 Eh
Thermal correction to Enthalpy 0.161763 Eh
Thermal correction to Gibbs Free Energy 0.103469 Eh
Sum of electronic and zero-point Energies -458.732595 Eh
Sum of electronic and thermal Energies -458.717107 Eh
Sum of electronic and thermal Enthalpies -458.716163 Eh
Sum of electronic and thermal Free Energies -458.774456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 5.3108 1.1404 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299

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Energies

Energy Value Units
SCF Done: -458.877925454 Eh

Energy Value Units
HF -458.8779255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 5.3108 1.1404 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299

JOB |

Energies

Energy Value Units
SCF Done: -458.877925454 Eh

Energy Value Units
HF -458.8779255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 5.3108 1.1404 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894357468 Eh

Energy Value Units
HF -458.8943575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 5.0986 1.0715 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7628 -38.4122 -41.3748 -4.3094 6.3733 7.0261

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