GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497607
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: -688.659685245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 0.2709 -1.2031 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289

JOB |

Energies

Energy Value Units
SCF Done: -688.659685245 Eh
Zero-point correction 0.237695 Eh
Thermal correction to Energy 0.259923 Eh
Thermal correction to Enthalpy 0.260867 Eh
Thermal correction to Gibbs Free Energy 0.186912 Eh
Sum of electronic and zero-point Energies -688.421990 Eh
Sum of electronic and thermal Energies -688.399762 Eh
Sum of electronic and thermal Enthalpies -688.398818 Eh
Sum of electronic and thermal Free Energies -688.472773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 0.2709 -1.2031 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289

JOB |

Energies

Energy Value Units
SCF Done: -688.659685245 Eh

Energy Value Units
HF -688.6596852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 0.2709 -1.2031 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289

JOB |

Energies

Energy Value Units
SCF Done: -688.659685245 Eh

Energy Value Units
HF -688.6596852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 0.2709 -1.2031 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289

JOB |

Energies

Energy Value Units
SCF Done: -688.685993833 Eh

Energy Value Units
HF -688.6859938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7837 0.2186 -1.1789 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
2.3075 -27.7929 -53.1850 -4.3440 -0.0759 0.8384

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