GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497435
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: -688.772137248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 2.8925 -0.6386 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -688.772137248 Eh
Zero-point correction 0.232425 Eh
Thermal correction to Energy 0.254545 Eh
Thermal correction to Enthalpy 0.255490 Eh
Thermal correction to Gibbs Free Energy 0.182654 Eh
Sum of electronic and zero-point Energies -688.539712 Eh
Sum of electronic and thermal Energies -688.517592 Eh
Sum of electronic and thermal Enthalpies -688.516648 Eh
Sum of electronic and thermal Free Energies -688.589483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 2.8925 -0.6386 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -688.772137248 Eh

Energy Value Units
HF -688.7721372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 2.8925 -0.6386 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -688.772137248 Eh

Energy Value Units
HF -688.7721372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 2.8925 -0.6386 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -688.796519492 Eh

Energy Value Units
HF -688.7965195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 2.6609 -0.7428 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7230 -34.8584 -54.1869 -1.2462 -1.8714 -2.0122

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