GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497609
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: -688.662040503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8377 0.4884 -0.6169 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -688.662040503 Eh
Zero-point correction 0.236777 Eh
Thermal correction to Energy 0.259450 Eh
Thermal correction to Enthalpy 0.260394 Eh
Thermal correction to Gibbs Free Energy 0.184542 Eh
Sum of electronic and zero-point Energies -688.425263 Eh
Sum of electronic and thermal Energies -688.402590 Eh
Sum of electronic and thermal Enthalpies -688.401646 Eh
Sum of electronic and thermal Free Energies -688.477498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8377 0.4884 -0.6169 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -688.662040503 Eh

Energy Value Units
HF -688.6620405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8377 0.4884 -0.6169 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -688.662040503 Eh

Energy Value Units
HF -688.6620405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8377 0.4884 -0.6169 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -688.688430359 Eh

Energy Value Units
HF -688.6884304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9663 0.4415 -0.5733 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
0.5844 -31.6448 -37.7826 -4.9549 -1.0202 -0.4443

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