GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498899
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: -458.400976078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 -3.5426 5.3111 6.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299

JOB |

Energies

Energy Value Units
SCF Done: -458.400976078 Eh
Zero-point correction 0.131094 Eh
Thermal correction to Energy 0.145417 Eh
Thermal correction to Enthalpy 0.146362 Eh
Thermal correction to Gibbs Free Energy 0.089434 Eh
Sum of electronic and zero-point Energies -458.269882 Eh
Sum of electronic and thermal Energies -458.255559 Eh
Sum of electronic and thermal Enthalpies -458.254614 Eh
Sum of electronic and thermal Free Energies -458.311542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 -3.5426 5.3111 6.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299

JOB |

Energies

Energy Value Units
SCF Done: -458.400976078 Eh

Energy Value Units
HF -458.4009761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 -3.5426 5.3111 6.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299

JOB |

Energies

Energy Value Units
SCF Done: -458.400976078 Eh

Energy Value Units
HF -458.4009761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 -3.5426 5.3111 6.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299

JOB |

Energies

Energy Value Units
SCF Done: -458.416497277 Eh

Energy Value Units
HF -458.4164973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 -3.2737 5.0022 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3493 -54.6162 -38.6162 -2.9957 7.7789 6.5427

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