GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497537
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: -688.657357381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -1.0449 -0.1441 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -688.657357381 Eh
Zero-point correction 0.235062 Eh
Thermal correction to Energy 0.259377 Eh
Thermal correction to Enthalpy 0.260321 Eh
Thermal correction to Gibbs Free Energy 0.178885 Eh
Sum of electronic and zero-point Energies -688.422295 Eh
Sum of electronic and thermal Energies -688.397981 Eh
Sum of electronic and thermal Enthalpies -688.397037 Eh
Sum of electronic and thermal Free Energies -688.478472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -1.0449 -0.1441 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -688.657357381 Eh

Energy Value Units
HF -688.6573574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -1.0449 -0.1441 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -688.657357381 Eh

Energy Value Units
HF -688.6573574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -1.0449 -0.1441 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -688.683471353 Eh

Energy Value Units
HF -688.6834714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3053 -1.0286 -0.2416 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
4.0125 -20.3821 -43.9821 -0.2894 -1.3928 2.0478

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