GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498881
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: -458.402258669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8665 -5.6345 -0.1818 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -458.402258669 Eh
Zero-point correction 0.131367 Eh
Thermal correction to Energy 0.145576 Eh
Thermal correction to Enthalpy 0.146520 Eh
Thermal correction to Gibbs Free Energy 0.090120 Eh
Sum of electronic and zero-point Energies -458.270892 Eh
Sum of electronic and thermal Energies -458.256683 Eh
Sum of electronic and thermal Enthalpies -458.255739 Eh
Sum of electronic and thermal Free Energies -458.312139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8665 -5.6345 -0.1818 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -458.402258669 Eh

Energy Value Units
HF -458.4022587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8665 -5.6345 -0.1818 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -458.402258669 Eh

Energy Value Units
HF -458.4022587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8665 -5.6345 -0.1818 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -458.418028212 Eh

Energy Value Units
HF -458.4180282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7735 -5.2238 -0.2024 5.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3004 -55.5056 -47.1482 -1.4802 1.6679 5.2153

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