GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499005
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: -459.317799993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 -4.6090 2.5758 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827

JOB |

Energies

Energy Value Units
SCF Done: -459.317799993 Eh
Zero-point correction 0.156810 Eh
Thermal correction to Energy 0.172374 Eh
Thermal correction to Enthalpy 0.173318 Eh
Thermal correction to Gibbs Free Energy 0.113959 Eh
Sum of electronic and zero-point Energies -459.160990 Eh
Sum of electronic and thermal Energies -459.145426 Eh
Sum of electronic and thermal Enthalpies -459.144482 Eh
Sum of electronic and thermal Free Energies -459.203841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -4.6090 2.5758 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827

JOB |

Energies

Energy Value Units
SCF Done: -459.317799993 Eh

Energy Value Units
HF -459.3178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -4.6090 2.5758 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827

JOB |

Energies

Energy Value Units
SCF Done: -459.317799993 Eh

Energy Value Units
HF -459.3178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -4.6090 2.5758 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827

JOB |

Energies

Energy Value Units
SCF Done: -459.334399572 Eh

Energy Value Units
HF -459.3343996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 -4.4475 2.4633 5.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0720 -25.9919 -25.2085 -1.5531 2.3766 -3.5540

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