GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497561
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: -688.663406956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 -3.6462 1.6729 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125

JOB |

Energies

Energy Value Units
SCF Done: -688.663406956 Eh
Zero-point correction 0.238419 Eh
Thermal correction to Energy 0.259823 Eh
Thermal correction to Enthalpy 0.260767 Eh
Thermal correction to Gibbs Free Energy 0.189843 Eh
Sum of electronic and zero-point Energies -688.424988 Eh
Sum of electronic and thermal Energies -688.403584 Eh
Sum of electronic and thermal Enthalpies -688.402640 Eh
Sum of electronic and thermal Free Energies -688.473564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 -3.6462 1.6729 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125

JOB |

Energies

Energy Value Units
SCF Done: -688.663406956 Eh

Energy Value Units
HF -688.663407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 -3.6462 1.6729 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125

JOB |

Energies

Energy Value Units
SCF Done: -688.663406956 Eh

Energy Value Units
HF -688.663407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 -3.6462 1.6729 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125

JOB |

Energies

Energy Value Units
SCF Done: -688.690016557 Eh

Energy Value Units
HF -688.6900166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1817 -3.3716 1.5159 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4567 -42.2523 -36.3557 -7.1692 -2.1124 3.1107

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