GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497585
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: -688.668128745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 2.3218 -0.3394 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924

JOB |

Energies

Energy Value Units
SCF Done: -688.668128745 Eh
Zero-point correction 0.240974 Eh
Thermal correction to Energy 0.261370 Eh
Thermal correction to Enthalpy 0.262314 Eh
Thermal correction to Gibbs Free Energy 0.194801 Eh
Sum of electronic and zero-point Energies -688.427155 Eh
Sum of electronic and thermal Energies -688.406759 Eh
Sum of electronic and thermal Enthalpies -688.405815 Eh
Sum of electronic and thermal Free Energies -688.473327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 2.3218 -0.3394 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924

JOB |

Energies

Energy Value Units
SCF Done: -688.668128745 Eh

Energy Value Units
HF -688.6681287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 2.3218 -0.3394 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924

JOB |

Energies

Energy Value Units
SCF Done: -688.668128745 Eh

Energy Value Units
HF -688.6681287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 2.3218 -0.3394 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924

JOB |

Energies

Energy Value Units
SCF Done: -688.694436088 Eh

Energy Value Units
HF -688.6944361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 2.0991 -0.2869 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0242 -28.0318 -55.8189 -4.5483 -0.7802 6.6229

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