GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498883
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -1 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: -458.400608168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2391 -3.0784 -0.2185 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840

JOB |

Energies

Energy Value Units
SCF Done: -458.400608168 Eh
Zero-point correction 0.130929 Eh
Thermal correction to Energy 0.146051 Eh
Thermal correction to Enthalpy 0.146995 Eh
Thermal correction to Gibbs Free Energy 0.088233 Eh
Sum of electronic and zero-point Energies -458.269680 Eh
Sum of electronic and thermal Energies -458.254557 Eh
Sum of electronic and thermal Enthalpies -458.253613 Eh
Sum of electronic and thermal Free Energies -458.312375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2391 -3.0784 -0.2185 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840

JOB |

Energies

Energy Value Units
SCF Done: -458.400608168 Eh

Energy Value Units
HF -458.4006082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2391 -3.0784 -0.2185 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840

JOB |

Energies

Energy Value Units
SCF Done: -458.400608168 Eh

Energy Value Units
HF -458.4006082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2391 -3.0784 -0.2185 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840

JOB |

Energies

Energy Value Units
SCF Done: -458.416448039 Eh

Energy Value Units
HF -458.416448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0298 -2.8821 -0.2142 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4785 -49.5964 -44.5603 -1.8207 -0.3248 0.6965

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