GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498966
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: -459.208420900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.7148 -0.0001 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -459.208420900 Eh
Zero-point correction 0.154655 Eh
Thermal correction to Energy 0.172698 Eh
Thermal correction to Enthalpy 0.173643 Eh
Thermal correction to Gibbs Free Energy 0.105741 Eh
Sum of electronic and zero-point Energies -459.053766 Eh
Sum of electronic and thermal Energies -459.035723 Eh
Sum of electronic and thermal Enthalpies -459.034778 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
-0.0010 0.7148 -0.0001 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -459.208420900 Eh

Energy Value Units
HF -459.2084209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.7148 -0.0001 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -459.208420900 Eh

Energy Value Units
HF -459.2084209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.7148 -0.0001 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -459.226671483 Eh

Energy Value Units
HF -459.2266715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.6887 -0.0001 0.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0286 -7.8736 -19.4033 0.0001 1.9067 0.0020

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