GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497429
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: -688.771575270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 0.1626 3.4884 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274

JOB |

Energies

Energy Value Units
SCF Done: -688.771575270 Eh
Zero-point correction 0.232840 Eh
Thermal correction to Energy 0.255129 Eh
Thermal correction to Enthalpy 0.256073 Eh
Thermal correction to Gibbs Free Energy 0.183394 Eh
Sum of electronic and zero-point Energies -688.538735 Eh
Sum of electronic and thermal Energies -688.516447 Eh
Sum of electronic and thermal Enthalpies -688.515502 Eh
Sum of electronic and thermal Free Energies -688.588181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 0.1626 3.4884 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274

JOB |

Energies

Energy Value Units
SCF Done: -688.771575270 Eh

Energy Value Units
HF -688.7715753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 0.1626 3.4884 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274

JOB |

Energies

Energy Value Units
SCF Done: -688.771575270 Eh

Energy Value Units
HF -688.7715753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 0.1626 3.4884 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274

JOB |

Energies

Energy Value Units
SCF Done: -688.795554385 Eh

Energy Value Units
HF -688.7955544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2693 -0.0148 3.3235 4.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1435 -42.9582 -55.4913 11.1588 9.1537 -11.9538

Report data Creative Commons License
This HTML file Creative Commons License