GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497579
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: -688.661083792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 -2.3098 -1.2572 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -688.661083792 Eh
Zero-point correction 0.239679 Eh
Thermal correction to Energy 0.260796 Eh
Thermal correction to Enthalpy 0.261740 Eh
Thermal correction to Gibbs Free Energy 0.191422 Eh
Sum of electronic and zero-point Energies -688.421405 Eh
Sum of electronic and thermal Energies -688.400288 Eh
Sum of electronic and thermal Enthalpies -688.399343 Eh
Sum of electronic and thermal Free Energies -688.469661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 -2.3099 -1.2572 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -688.661083792 Eh

Energy Value Units
HF -688.6610838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 -2.3099 -1.2572 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -688.661083792 Eh

Energy Value Units
HF -688.6610838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 -2.3099 -1.2572 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -688.687794856 Eh

Energy Value Units
HF -688.6877949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4265 -2.1545 -1.2563 4.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4491 -32.4525 -43.1729 0.0353 -0.3192 -2.0626

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