GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499002
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: -459.208420803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.7098 0.0064 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -459.208420803 Eh
Zero-point correction 0.154659 Eh
Thermal correction to Energy 0.172699 Eh
Thermal correction to Enthalpy 0.173644 Eh
Thermal correction to Gibbs Free Energy 0.105749 Eh
Sum of electronic and zero-point Energies -459.053762 Eh
Sum of electronic and thermal Energies -459.035721 Eh
Sum of electronic and thermal Enthalpies -459.034777 Eh
Sum of electronic and thermal Free Energies -459.102671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.7098 0.0064 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -459.208420803 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.7098 0.0064 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -459.208420803 Eh

Energy Value Units
HF -459.2084208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.7098 0.0064 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -459.226672322 Eh

Energy Value Units
HF -459.2266723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 0.6842 0.0059 0.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0377 -7.8988 -19.3888 0.0047 1.8872 -0.0331

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