GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497336
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: -688.767176359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2718 0.3871 -3.2505 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7652 -48.4374 -41.8120 6.1122 -11.8363 1.1171

JOB |

Energies

Energy Value Units
SCF Done: -688.767176359 Eh
Zero-point correction 0.231730 Eh
Thermal correction to Energy 0.254741 Eh
Thermal correction to Enthalpy 0.255685 Eh
Thermal correction to Gibbs Free Energy 0.178483 Eh
Sum of electronic and zero-point Energies -688.535446 Eh
Sum of electronic and thermal Energies -688.512435 Eh
Sum of electronic and thermal Enthalpies -688.511491 Eh
Sum of electronic and thermal Free Energies -688.588694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2718 0.3871 -3.2505 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7652 -48.4375 -41.8120 6.1122 -11.8363 1.1171

JOB |

Energies

Energy Value Units
SCF Done: -688.767176359 Eh

Energy Value Units
HF -688.7671764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2718 0.3871 -3.2505 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7653 -48.4374 -41.8120 6.1122 -11.8363 1.1171

JOB |

Energies

Energy Value Units
SCF Done: -688.767176359 Eh

Energy Value Units
HF -688.7671764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2718 0.3871 -3.2505 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7653 -48.4374 -41.8120 6.1122 -11.8363 1.1171

JOB |

Energies

Energy Value Units
SCF Done: -688.791610054 Eh

Energy Value Units
HF -688.7916101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1554 0.4951 -3.0583 4.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
0.0391 -47.7638 -41.4700 5.7033 -11.3429 1.1772

Report data Creative Commons License
This HTML file Creative Commons License