GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497451
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: -688.768758821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 -0.0263 4.2051 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093

JOB |

Energies

Energy Value Units
SCF Done: -688.768758821 Eh
Zero-point correction 0.231223 Eh
Thermal correction to Energy 0.254342 Eh
Thermal correction to Enthalpy 0.255286 Eh
Thermal correction to Gibbs Free Energy 0.178364 Eh
Sum of electronic and zero-point Energies -688.537536 Eh
Sum of electronic and thermal Energies -688.514417 Eh
Sum of electronic and thermal Enthalpies -688.513473 Eh
Sum of electronic and thermal Free Energies -688.590395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 -0.0263 4.2051 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093

JOB |

Energies

Energy Value Units
SCF Done: -688.768758821 Eh

Energy Value Units
HF -688.7687588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 -0.0263 4.2051 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093

JOB |

Energies

Energy Value Units
SCF Done: -688.768758821 Eh

Energy Value Units
HF -688.7687588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 -0.0263 4.2051 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093

JOB |

Energies

Energy Value Units
SCF Done: -688.793175354 Eh

Energy Value Units
HF -688.7931754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7103 -0.0993 4.0452 4.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3582 -48.9106 -44.8590 -13.7250 2.8655 6.2310

Report data Creative Commons License
This HTML file Creative Commons License