GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497646
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: -688.662153377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.4718 1.7735 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315

JOB |

Energies

Energy Value Units
SCF Done: -688.662153377 Eh
Zero-point correction 0.236862 Eh
Thermal correction to Energy 0.259724 Eh
Thermal correction to Enthalpy 0.260668 Eh
Thermal correction to Gibbs Free Energy 0.184024 Eh
Sum of electronic and zero-point Energies -688.425291 Eh
Sum of electronic and thermal Energies -688.402429 Eh
Sum of electronic and thermal Enthalpies -688.401485 Eh
Sum of electronic and thermal Free Energies -688.478129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.4718 1.7735 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315

JOB |

Energies

Energy Value Units
SCF Done: -688.662153377 Eh

Energy Value Units
HF -688.6621534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.4718 1.7735 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315

JOB |

Energies

Energy Value Units
SCF Done: -688.662153377 Eh

Energy Value Units
HF -688.6621534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.4718 1.7735 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315

JOB |

Energies

Energy Value Units
SCF Done: -688.688682494 Eh

Energy Value Units
HF -688.6886825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.4127 1.6354 1.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9174 -40.5156 -32.6891 -3.1282 0.4651 1.5694

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