GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497533
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: -688.656784150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 0.0369 -1.8247 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -688.656784150 Eh
Zero-point correction 0.235850 Eh
Thermal correction to Energy 0.259599 Eh
Thermal correction to Enthalpy 0.260543 Eh
Thermal correction to Gibbs Free Energy 0.181223 Eh
Sum of electronic and zero-point Energies -688.420934 Eh
Sum of electronic and thermal Energies -688.397185 Eh
Sum of electronic and thermal Enthalpies -688.396241 Eh
Sum of electronic and thermal Free Energies -688.475561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 0.0369 -1.8247 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -688.656784150 Eh

Energy Value Units
HF -688.6567842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 0.0369 -1.8247 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -688.656784150 Eh

Energy Value Units
HF -688.6567842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 0.0369 -1.8247 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -688.683264551 Eh

Energy Value Units
HF -688.6832646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 0.0117 -1.6205 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
17.0969 -33.7553 -45.6251 -2.4279 0.0584 -0.0503

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