GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497601
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: -688.659530622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 1.8041 0.8185 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480

JOB |

Energies

Energy Value Units
SCF Done: -688.659530622 Eh
Zero-point correction 0.238098 Eh
Thermal correction to Energy 0.260545 Eh
Thermal correction to Enthalpy 0.261490 Eh
Thermal correction to Gibbs Free Energy 0.187347 Eh
Sum of electronic and zero-point Energies -688.421433 Eh
Sum of electronic and thermal Energies -688.398985 Eh
Sum of electronic and thermal Enthalpies -688.398041 Eh
Sum of electronic and thermal Free Energies -688.472184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 1.8041 0.8185 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480

JOB |

Energies

Energy Value Units
SCF Done: -688.659530622 Eh

Energy Value Units
HF -688.6595306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 1.8041 0.8185 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480

JOB |

Energies

Energy Value Units
SCF Done: -688.659530622 Eh

Energy Value Units
HF -688.6595306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 1.8041 0.8185 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7668 -25.2264 -45.5889 3.8274 -0.6763 -11.4480

JOB |

Energies

Energy Value Units
SCF Done: -688.686212762 Eh

Energy Value Units
HF -688.6862128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8832 1.6886 0.6795 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5871 -25.2791 -45.0343 3.6947 -0.6846 -10.8519

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