GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497603
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: -688.664899109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 1.8770 1.3269 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0239 -25.2495 -60.2216 -0.8547 0.5746 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -688.664899109 Eh
Zero-point correction 0.240323 Eh
Thermal correction to Energy 0.260889 Eh
Thermal correction to Enthalpy 0.261833 Eh
Thermal correction to Gibbs Free Energy 0.193184 Eh
Sum of electronic and zero-point Energies -688.424576 Eh
Sum of electronic and thermal Energies -688.404010 Eh
Sum of electronic and thermal Enthalpies -688.403066 Eh
Sum of electronic and thermal Free Energies -688.471715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 1.8770 1.3269 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0239 -25.2495 -60.2216 -0.8548 0.5746 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -688.664899109 Eh

Energy Value Units
HF -688.6648991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 1.8770 1.3269 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0239 -25.2495 -60.2216 -0.8548 0.5746 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -688.664899109 Eh

Energy Value Units
HF -688.6648991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 1.8770 1.3269 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0239 -25.2495 -60.2216 -0.8548 0.5746 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -688.691350761 Eh

Energy Value Units
HF -688.6913508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6291 1.7010 1.1830 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4960 -25.3370 -59.0693 -0.8215 0.5592 1.7937

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