GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF71
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498961
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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: -459.311617972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.1208 0.1719 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542

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Energies

Energy Value Units
SCF Done: -459.311617972 Eh
Zero-point correction 0.155566 Eh
Thermal correction to Energy 0.172281 Eh
Thermal correction to Enthalpy 0.173225 Eh
Thermal correction to Gibbs Free Energy 0.109482 Eh
Sum of electronic and zero-point Energies -459.156052 Eh
Sum of electronic and thermal Energies -459.139337 Eh
Sum of electronic and thermal Enthalpies -459.138393 Eh
Sum of electronic and thermal Free Energies -459.202136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.1208 0.1719 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542

JOB |

Energies

Energy Value Units
SCF Done: -459.311617972 Eh

Energy Value Units
HF -459.311618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.1208 0.1719 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542

JOB |

Energies

Energy Value Units
SCF Done: -459.311617972 Eh

Energy Value Units
HF -459.311618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.1208 0.1719 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542

JOB |

Energies

Energy Value Units
SCF Done: -459.328514942 Eh

Energy Value Units
HF -459.3285149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 0.1934 0.1722 0.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7741 -9.5078 -30.0903 3.2840 -2.2709 1.2623

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