GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498717
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: -458.877613913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.9058 -0.6183 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902

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Energies

Energy Value Units
SCF Done: -458.877613913 Eh
Zero-point correction 0.145331 Eh
Thermal correction to Energy 0.160852 Eh
Thermal correction to Enthalpy 0.161796 Eh
Thermal correction to Gibbs Free Energy 0.103243 Eh
Sum of electronic and zero-point Energies -458.732283 Eh
Sum of electronic and thermal Energies -458.716762 Eh
Sum of electronic and thermal Enthalpies -458.715818 Eh
Sum of electronic and thermal Free Energies -458.774370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.9058 -0.6183 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902

JOB |

Energies

Energy Value Units
SCF Done: -458.877613913 Eh

Energy Value Units
HF -458.8776139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.9058 -0.6183 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902

JOB |

Energies

Energy Value Units
SCF Done: -458.877613913 Eh

Energy Value Units
HF -458.8776139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.9058 -0.6183 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894042228 Eh

Energy Value Units
HF -458.8940422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8537 3.7640 -0.5844 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8652 -33.4233 -39.8736 -7.5025 1.4496 6.9596

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