GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497529
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: -688.659314935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 0.0867 -1.3823 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -688.659314935 Eh
Zero-point correction 0.236170 Eh
Thermal correction to Energy 0.259286 Eh
Thermal correction to Enthalpy 0.260230 Eh
Thermal correction to Gibbs Free Energy 0.182691 Eh
Sum of electronic and zero-point Energies -688.423145 Eh
Sum of electronic and thermal Energies -688.400029 Eh
Sum of electronic and thermal Enthalpies -688.399085 Eh
Sum of electronic and thermal Free Energies -688.476624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 0.0867 -1.3823 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -688.659314935 Eh

Energy Value Units
HF -688.6593149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 0.0867 -1.3823 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -688.659314935 Eh

Energy Value Units
HF -688.6593149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 0.0867 -1.3823 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -688.685609437 Eh

Energy Value Units
HF -688.6856094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2023 0.0804 -1.1892 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0533 -33.7626 -41.0393 -0.1575 1.7313 0.0425

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