GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498982
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: -459.209289659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.4948 -0.3996 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -459.209289659 Eh
Zero-point correction 0.156584 Eh
Thermal correction to Energy 0.174419 Eh
Thermal correction to Enthalpy 0.175363 Eh
Thermal correction to Gibbs Free Energy 0.107586 Eh
Sum of electronic and zero-point Energies -459.052706 Eh
Sum of electronic and thermal Energies -459.034871 Eh
Sum of electronic and thermal Enthalpies -459.033927 Eh
Sum of electronic and thermal Free Energies -459.101704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.4948 -0.3996 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -459.209289659 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.4948 -0.3996 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -459.209289659 Eh

Energy Value Units
HF -459.2092897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.4948 -0.3996 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8184 -1.4119 -28.1873 1.2460 0.1031 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -459.227467871 Eh

Energy Value Units
HF -459.2274679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 0.5271 -0.3926 0.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7137 -2.0500 -28.1821 1.2393 0.1302 1.1591

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