GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497468
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: -688.660971741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.3925 1.0833 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -688.660971741 Eh
Zero-point correction 0.235673 Eh
Thermal correction to Energy 0.258418 Eh
Thermal correction to Enthalpy 0.259362 Eh
Thermal correction to Gibbs Free Energy 0.183032 Eh
Sum of electronic and zero-point Energies -688.425299 Eh
Sum of electronic and thermal Energies -688.402554 Eh
Sum of electronic and thermal Enthalpies -688.401610 Eh
Sum of electronic and thermal Free Energies -688.477940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.3925 1.0833 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -688.660971741 Eh

Energy Value Units
HF -688.6609717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.3925 1.0833 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -688.660971741 Eh

Energy Value Units
HF -688.6609717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.3925 1.0833 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -688.687342167 Eh

Energy Value Units
HF -688.6873422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4241 -0.2911 1.0176 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1132 -34.4009 -38.6058 1.4622 3.2776 -1.8778

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