GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497425
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: -688.771030444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 2.0189 3.2580 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608

JOB |

Energies

Energy Value Units
SCF Done: -688.771030444 Eh
Zero-point correction 0.232854 Eh
Thermal correction to Energy 0.254978 Eh
Thermal correction to Enthalpy 0.255922 Eh
Thermal correction to Gibbs Free Energy 0.183086 Eh
Sum of electronic and zero-point Energies -688.538176 Eh
Sum of electronic and thermal Energies -688.516052 Eh
Sum of electronic and thermal Enthalpies -688.515108 Eh
Sum of electronic and thermal Free Energies -688.587944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 2.0189 3.2580 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608

JOB |

Energies

Energy Value Units
SCF Done: -688.771030444 Eh

Energy Value Units
HF -688.7710304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 2.0189 3.2580 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608

JOB |

Energies

Energy Value Units
SCF Done: -688.771030444 Eh

Energy Value Units
HF -688.7710304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 2.0189 3.2580 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608

JOB |

Energies

Energy Value Units
SCF Done: -688.795268444 Eh

Energy Value Units
HF -688.7952684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0397 1.8348 3.1607 3.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3189 -42.0046 -46.3427 2.6396 1.2843 -14.8000

Report data Creative Commons License
This HTML file Creative Commons License