GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497494
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: -688.660606913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9841 -1.0384 -0.1788 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -688.660606913 Eh
Zero-point correction 0.236997 Eh
Thermal correction to Energy 0.259795 Eh
Thermal correction to Enthalpy 0.260739 Eh
Thermal correction to Gibbs Free Energy 0.184218 Eh
Sum of electronic and zero-point Energies -688.423610 Eh
Sum of electronic and thermal Energies -688.400812 Eh
Sum of electronic and thermal Enthalpies -688.399868 Eh
Sum of electronic and thermal Free Energies -688.476388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9841 -1.0384 -0.1788 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -688.660606913 Eh

Energy Value Units
HF -688.6606069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9841 -1.0384 -0.1788 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -688.660606913 Eh

Energy Value Units
HF -688.6606069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9841 -1.0384 -0.1788 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
11.0248 -39.2247 -39.0201 1.8898 2.7576 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -688.687023567 Eh

Energy Value Units
HF -688.6870236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8445 -0.8814 -0.1493 2.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
9.9500 -38.9888 -38.8670 1.6857 2.6833 -1.3521

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