GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498929
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: -458.397267546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -1.4497 -0.9553 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473

JOB |

Energies

Energy Value Units
SCF Done: -458.397267546 Eh
Zero-point correction 0.129161 Eh
Thermal correction to Energy 0.144958 Eh
Thermal correction to Enthalpy 0.145902 Eh
Thermal correction to Gibbs Free Energy 0.083258 Eh
Sum of electronic and zero-point Energies -458.268107 Eh
Sum of electronic and thermal Energies -458.252310 Eh
Sum of electronic and thermal Enthalpies -458.251365 Eh
Sum of electronic and thermal Free Energies -458.314010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -1.4497 -0.9553 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473

JOB |

Energies

Energy Value Units
SCF Done: -458.397267546 Eh

Energy Value Units
HF -458.3972675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -1.4497 -0.9553 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473

JOB |

Energies

Energy Value Units
SCF Done: -458.397267546 Eh

Energy Value Units
HF -458.3972675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -1.4497 -0.9553 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473

JOB |

Energies

Energy Value Units
SCF Done: -458.412797460 Eh

Energy Value Units
HF -458.4127975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4297 -1.4063 -0.9364 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8461 -49.9586 -48.1444 1.3398 1.1765 5.2590

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