GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497593
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: -688.665624659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 0.3773 2.8866 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -688.665624659 Eh
Zero-point correction 0.240556 Eh
Thermal correction to Energy 0.260898 Eh
Thermal correction to Enthalpy 0.261842 Eh
Thermal correction to Gibbs Free Energy 0.194425 Eh
Sum of electronic and zero-point Energies -688.425068 Eh
Sum of electronic and thermal Energies -688.404727 Eh
Sum of electronic and thermal Enthalpies -688.403783 Eh
Sum of electronic and thermal Free Energies -688.471200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 0.3773 2.8866 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0015 -41.1683 -40.9470 -11.9203 1.8691 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -688.665624659 Eh

Energy Value Units
HF -688.6656247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 0.3773 2.8866 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -688.665624659 Eh

Energy Value Units
HF -688.6656247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 0.3773 2.8866 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -688.692360062 Eh

Energy Value Units
HF -688.6923601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7326 0.2595 2.6921 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0908 -40.5061 -40.5854 -11.2886 1.6968 -7.1625

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