GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498821
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: -458.300783246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -1.4481 -0.7293 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -458.300783246 Eh
Zero-point correction 0.138607 Eh
Thermal correction to Energy 0.151737 Eh
Thermal correction to Enthalpy 0.152681 Eh
Thermal correction to Gibbs Free Energy 0.100525 Eh
Sum of electronic and zero-point Energies -458.162176 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 -458.200258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -1.4481 -0.7293 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -458.300783246 Eh

Energy Value Units
HF -458.3007832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -1.4481 -0.7293 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -458.300783246 Eh

Energy Value Units
HF -458.3007832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -1.4481 -0.7293 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -458.319789739 Eh

Energy Value Units
HF -458.3197897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3443 -1.2732 -0.6091 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8469 -54.1142 -51.1342 -4.1925 0.2187 3.1860

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