GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498964
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: -459.208420812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.7142 0.0053 0.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -459.208420812 Eh
Zero-point correction 0.154652 Eh
Thermal correction to Energy 0.172698 Eh
Thermal correction to Enthalpy 0.173642 Eh
Thermal correction to Gibbs Free Energy 0.105740 Eh
Sum of electronic and zero-point Energies -459.053769 Eh
Sum of electronic and thermal Energies -459.035723 Eh
Sum of electronic and thermal Enthalpies -459.034779 Eh
Sum of electronic and thermal Free Energies -459.102680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.7142 0.0053 0.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -459.208420812 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.7142 0.0053 0.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -459.208420812 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.7142 0.0053 0.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -459.226669559 Eh

Energy Value Units
HF -459.2266696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 0.6880 0.0049 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0511 -7.8942 -19.3879 0.0022 1.9075 -0.0468

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