GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497457
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: -688.772428294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5113 -1.1394 4.4030 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816

JOB |

Energies

Energy Value Units
SCF Done: -688.772428294 Eh
Zero-point correction 0.232902 Eh
Thermal correction to Energy 0.255252 Eh
Thermal correction to Enthalpy 0.256196 Eh
Thermal correction to Gibbs Free Energy 0.183582 Eh
Sum of electronic and zero-point Energies -688.539526 Eh
Sum of electronic and thermal Energies -688.517176 Eh
Sum of electronic and thermal Enthalpies -688.516232 Eh
Sum of electronic and thermal Free Energies -688.588846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5113 -1.1394 4.4030 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816

JOB |

Energies

Energy Value Units
SCF Done: -688.772428294 Eh

Energy Value Units
HF -688.7724283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5113 -1.1394 4.4030 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816

JOB |

Energies

Energy Value Units
SCF Done: -688.772428294 Eh

Energy Value Units
HF -688.7724283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5113 -1.1394 4.4030 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816

JOB |

Energies

Energy Value Units
SCF Done: -688.796508329 Eh

Energy Value Units
HF -688.7965083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4609 -1.0679 4.1268 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.1928 -52.9581 -48.0580 10.6152 -10.1359 3.8669

Report data Creative Commons License
This HTML file Creative Commons License