GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497476
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: -688.662498170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -0.4549 -1.7919 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2267 -29.6011 -39.4589 -2.4271 -4.3663 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -688.662498170 Eh
Zero-point correction 0.237072 Eh
Thermal correction to Energy 0.259868 Eh
Thermal correction to Enthalpy 0.260812 Eh
Thermal correction to Gibbs Free Energy 0.184777 Eh
Sum of electronic and zero-point Energies -688.425426 Eh
Sum of electronic and thermal Energies -688.402631 Eh
Sum of electronic and thermal Enthalpies -688.401686 Eh
Sum of electronic and thermal Free Energies -688.477721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -0.4549 -1.7919 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2267 -29.6012 -39.4589 -2.4271 -4.3662 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -688.662498170 Eh

Energy Value Units
HF -688.6624982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -0.4549 -1.7919 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2267 -29.6012 -39.4589 -2.4271 -4.3663 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -688.662498170 Eh

Energy Value Units
HF -688.6624982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -0.4549 -1.7919 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2267 -29.6012 -39.4589 -2.4271 -4.3663 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -688.689079600 Eh

Energy Value Units
HF -688.6890796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3002 -0.4320 -1.6564 1.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8406 -29.7701 -39.1094 -2.3041 -4.1672 -2.3757

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