GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497541
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: -688.659595484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -2.1784 -0.6628 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018

JOB |

Energies

Energy Value Units
SCF Done: -688.659595484 Eh
Zero-point correction 0.237521 Eh
Thermal correction to Energy 0.260061 Eh
Thermal correction to Enthalpy 0.261005 Eh
Thermal correction to Gibbs Free Energy 0.186068 Eh
Sum of electronic and zero-point Energies -688.422074 Eh
Sum of electronic and thermal Energies -688.399535 Eh
Sum of electronic and thermal Enthalpies -688.398591 Eh
Sum of electronic and thermal Free Energies -688.473527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 -2.1784 -0.6628 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018

JOB |

Energies

Energy Value Units
SCF Done: -688.659595484 Eh

Energy Value Units
HF -688.6595955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -2.1784 -0.6628 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018

JOB |

Energies

Energy Value Units
SCF Done: -688.659595484 Eh

Energy Value Units
HF -688.6595955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -2.1784 -0.6628 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018

JOB |

Energies

Energy Value Units
SCF Done: -688.686036543 Eh

Energy Value Units
HF -688.6860365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 -2.1064 -0.6420 2.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
18.9928 -45.5411 -38.0587 0.3463 -3.6247 -2.8191

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