GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497387
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -688.765668143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9544 2.5218 1.5374 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0202 -21.2654 -56.4949 -4.0786 2.4933 -10.3256

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Energies

Energy Value Units
SCF Done: -688.765668143 Eh
Zero-point correction 0.231587 Eh
Thermal correction to Energy 0.254966 Eh
Thermal correction to Enthalpy 0.255910 Eh
Thermal correction to Gibbs Free Energy 0.178448 Eh
Sum of electronic and zero-point Energies -688.534081 Eh
Sum of electronic and thermal Energies -688.510702 Eh
Sum of electronic and thermal Enthalpies -688.509758 Eh
Sum of electronic and thermal Free Energies -688.587221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9544 2.5218 1.5374 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0203 -21.2654 -56.4949 -4.0786 2.4933 -10.3256

JOB |

Energies

Energy Value Units
SCF Done: -688.765668144 Eh

Energy Value Units
HF -688.7656681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9544 2.5218 1.5374 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0203 -21.2654 -56.4949 -4.0786 2.4933 -10.3256

JOB |

Energies

Energy Value Units
SCF Done: -688.765668144 Eh

Energy Value Units
HF -688.7656681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9544 2.5218 1.5374 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0203 -21.2654 -56.4949 -4.0786 2.4933 -10.3256

JOB |

Energies

Energy Value Units
SCF Done: -688.790049946 Eh

Energy Value Units
HF -688.7900499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8594 2.6017 1.4647 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0005 -21.4934 -55.6959 -3.8992 2.4644 -9.8895

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