GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497571
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: -688.661844226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 0.2550 0.9552 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222

JOB |

Energies

Energy Value Units
SCF Done: -688.661844226 Eh
Zero-point correction 0.238615 Eh
Thermal correction to Energy 0.260349 Eh
Thermal correction to Enthalpy 0.261293 Eh
Thermal correction to Gibbs Free Energy 0.189354 Eh
Sum of electronic and zero-point Energies -688.423229 Eh
Sum of electronic and thermal Energies -688.401495 Eh
Sum of electronic and thermal Enthalpies -688.400551 Eh
Sum of electronic and thermal Free Energies -688.472490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 0.2550 0.9552 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222

JOB |

Energies

Energy Value Units
SCF Done: -688.661844226 Eh

Energy Value Units
HF -688.6618442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 0.2550 0.9552 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222

JOB |

Energies

Energy Value Units
SCF Done: -688.661844226 Eh

Energy Value Units
HF -688.6618442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 0.2550 0.9552 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222

JOB |

Energies

Energy Value Units
SCF Done: -688.688443238 Eh

Energy Value Units
HF -688.6884432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1452 0.1872 0.8327 1.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.6751 -47.4019 -37.0794 -1.1588 4.1621 -7.4841

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