GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497395
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: -688.773230481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8821 -3.1974 4.6585 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187

JOB |

Energies

Energy Value Units
SCF Done: -688.773230481 Eh
Zero-point correction 0.232970 Eh
Thermal correction to Energy 0.254906 Eh
Thermal correction to Enthalpy 0.255850 Eh
Thermal correction to Gibbs Free Energy 0.183444 Eh
Sum of electronic and zero-point Energies -688.540260 Eh
Sum of electronic and thermal Energies -688.518325 Eh
Sum of electronic and thermal Enthalpies -688.517381 Eh
Sum of electronic and thermal Free Energies -688.589786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8821 -3.1974 4.6585 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187

JOB |

Energies

Energy Value Units
SCF Done: -688.773230481 Eh

Energy Value Units
HF -688.7732305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8821 -3.1974 4.6585 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187

JOB |

Energies

Energy Value Units
SCF Done: -688.773230481 Eh

Energy Value Units
HF -688.7732305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8821 -3.1974 4.6585 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187

JOB |

Energies

Energy Value Units
SCF Done: -688.797521243 Eh

Energy Value Units
HF -688.7975212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8738 -3.0296 4.3865 5.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9107 -50.4388 -37.8205 -11.3279 3.4511 6.4372

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