GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498970
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

JOB |

Energies

Energy Value Units
SCF Done: -459.209367373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 0.6618 0.6152 1.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726

JOB |

Energies

Energy Value Units
SCF Done: -459.209367373 Eh
Zero-point correction 0.156783 Eh
Thermal correction to Energy 0.174454 Eh
Thermal correction to Enthalpy 0.175398 Eh
Thermal correction to Gibbs Free Energy 0.108048 Eh
Sum of electronic and zero-point Energies -459.052585 Eh
Sum of electronic and thermal Energies -459.034913 Eh
Sum of electronic and thermal Enthalpies -459.033969 Eh
Sum of electronic and thermal Free Energies -459.101319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 0.6618 0.6152 1.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3344 -10.2715 -29.7763 -0.4926 -3.3701 0.9726

JOB |

Energies

Energy Value Units
SCF Done: -459.209367373 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 0.6618 0.6152 1.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726

JOB |

Energies

Energy Value Units
SCF Done: -459.209367373 Eh

Energy Value Units
HF -459.2093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 0.6618 0.6152 1.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726

JOB |

Energies

Energy Value Units
SCF Done: -459.227572634 Eh

Energy Value Units
HF -459.2275726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 0.6888 0.5846 1.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
28.8752 -10.6850 -29.6827 -0.5189 -3.2753 0.9113

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