GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497413
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: -688.771038523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5360 -0.5817 6.6375 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -688.771038523 Eh
Zero-point correction 0.232805 Eh
Thermal correction to Energy 0.254981 Eh
Thermal correction to Enthalpy 0.255925 Eh
Thermal correction to Gibbs Free Energy 0.182990 Eh
Sum of electronic and zero-point Energies -688.538233 Eh
Sum of electronic and thermal Energies -688.516058 Eh
Sum of electronic and thermal Enthalpies -688.515113 Eh
Sum of electronic and thermal Free Energies -688.588048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5360 -0.5817 6.6375 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -688.771038523 Eh

Energy Value Units
HF -688.7710385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5360 -0.5817 6.6375 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -688.771038523 Eh

Energy Value Units
HF -688.7710385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5360 -0.5817 6.6375 8.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -688.795198805 Eh

Energy Value Units
HF -688.7951988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3100 -0.6984 6.3762 7.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4050 -38.3662 -53.2834 6.2202 -1.5411 2.1615

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