GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497492
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: -688.657423700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1838 -2.0092 1.5378 5.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892

JOB |

Energies

Energy Value Units
SCF Done: -688.657423700 Eh
Zero-point correction 0.236350 Eh
Thermal correction to Energy 0.259338 Eh
Thermal correction to Enthalpy 0.260282 Eh
Thermal correction to Gibbs Free Energy 0.182920 Eh
Sum of electronic and zero-point Energies -688.421073 Eh
Sum of electronic and thermal Energies -688.398086 Eh
Sum of electronic and thermal Enthalpies -688.397141 Eh
Sum of electronic and thermal Free Energies -688.474503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1838 -2.0092 1.5378 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3410 -39.1946 -43.4970 -0.1452 -6.0096 2.4892

JOB |

Energies

Energy Value Units
SCF Done: -688.657423700 Eh

Energy Value Units
HF -688.6574237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1838 -2.0092 1.5378 5.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892

JOB |

Energies

Energy Value Units
SCF Done: -688.657423700 Eh

Energy Value Units
HF -688.6574237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1838 -2.0092 1.5378 5.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892

JOB |

Energies

Energy Value Units
SCF Done: -688.684537295 Eh

Energy Value Units
HF -688.6845373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9413 -1.8508 1.4518 5.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
10.1810 -39.0386 -43.0828 -0.2804 -5.6523 2.5158

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