GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497490
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: -688.657423682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1833 -2.0112 1.5359 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -688.657423682 Eh
Zero-point correction 0.236353 Eh
Thermal correction to Energy 0.259339 Eh
Thermal correction to Enthalpy 0.260283 Eh
Thermal correction to Gibbs Free Energy 0.182932 Eh
Sum of electronic and zero-point Energies -688.421070 Eh
Sum of electronic and thermal Energies -688.398085 Eh
Sum of electronic and thermal Enthalpies -688.397140 Eh
Sum of electronic and thermal Free Energies -688.474492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1833 -2.0112 1.5359 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -688.657423682 Eh

Energy Value Units
HF -688.6574237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1833 -2.0112 1.5359 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -688.657423682 Eh

Energy Value Units
HF -688.6574237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1833 -2.0112 1.5359 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -688.684538176 Eh

Energy Value Units
HF -688.6845382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9409 -1.8527 1.4501 5.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
10.1556 -39.0429 -43.0720 -0.2787 -5.6499 2.5123

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