GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497575
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: -688.657146347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 -0.8247 0.3746 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -688.657146347 Eh
Zero-point correction 0.235597 Eh
Thermal correction to Energy 0.259344 Eh
Thermal correction to Enthalpy 0.260288 Eh
Thermal correction to Gibbs Free Energy 0.180487 Eh
Sum of electronic and zero-point Energies -688.421549 Eh
Sum of electronic and thermal Energies -688.397803 Eh
Sum of electronic and thermal Enthalpies -688.396858 Eh
Sum of electronic and thermal Free Energies -688.476659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 -0.8247 0.3746 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -688.657146347 Eh

Energy Value Units
HF -688.6571463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 -0.8247 0.3746 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -688.657146347 Eh

Energy Value Units
HF -688.6571463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 -0.8247 0.3746 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -688.683722499 Eh

Energy Value Units
HF -688.6837225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6730 -0.6779 0.3424 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2288 -18.3642 -42.0933 -3.7167 1.7713 2.5654

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