GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497567
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: -688.656981005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -0.0303 1.7714 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062

JOB |

Energies

Energy Value Units
SCF Done: -688.656981005 Eh
Zero-point correction 0.235393 Eh
Thermal correction to Energy 0.258531 Eh
Thermal correction to Enthalpy 0.259475 Eh
Thermal correction to Gibbs Free Energy 0.181092 Eh
Sum of electronic and zero-point Energies -688.421588 Eh
Sum of electronic and thermal Energies -688.398450 Eh
Sum of electronic and thermal Enthalpies -688.397506 Eh
Sum of electronic and thermal Free Energies -688.475889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -0.0303 1.7714 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062

JOB |

Energies

Energy Value Units
SCF Done: -688.656981005 Eh

Energy Value Units
HF -688.656981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -0.0303 1.7714 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062

JOB |

Energies

Energy Value Units
SCF Done: -688.656981005 Eh

Energy Value Units
HF -688.656981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -0.0303 1.7714 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
22.4355 -34.6235 -43.1332 -0.7611 -0.9778 3.7062

JOB |

Energies

Energy Value Units
SCF Done: -688.683604131 Eh

Energy Value Units
HF -688.6836041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 -0.0287 1.6417 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
21.2581 -34.7178 -42.8384 -0.7619 -1.1017 3.4730

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