GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498825
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -458.300783334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -1.4472 -0.7308 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643

JOB |

Energies

Energy Value Units
SCF Done: -458.300783334 Eh
Zero-point correction 0.138610 Eh
Thermal correction to Energy 0.151737 Eh
Thermal correction to Enthalpy 0.152682 Eh
Thermal correction to Gibbs Free Energy 0.100531 Eh
Sum of electronic and zero-point Energies -458.162173 Eh
Sum of electronic and thermal Energies -458.149046 Eh
Sum of electronic and thermal Enthalpies -458.148102 Eh
Sum of electronic and thermal Free Energies -458.200252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -1.4472 -0.7308 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643

JOB |

Energies

Energy Value Units
SCF Done: -458.300783334 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -1.4472 -0.7308 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643

JOB |

Energies

Energy Value Units
SCF Done: -458.300783334 Eh

Energy Value Units
HF -458.3007833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -1.4472 -0.7308 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643

JOB |

Energies

Energy Value Units
SCF Done: -458.319790303 Eh

Energy Value Units
HF -458.3197903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3423 -1.2725 -0.6106 1.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8442 -54.1189 -51.1299 -4.1922 0.2198 3.1859

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