GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497294
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: 0 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: -688.330599105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 2.1122 1.7372 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366

JOB |

Energies

Energy Value Units
SCF Done: -688.330599105 Eh
Zero-point correction 0.221576 Eh
Thermal correction to Energy 0.243671 Eh
Thermal correction to Enthalpy 0.244615 Eh
Thermal correction to Gibbs Free Energy 0.172512 Eh
Sum of electronic and zero-point Energies -688.109023 Eh
Sum of electronic and thermal Energies -688.086928 Eh
Sum of electronic and thermal Enthalpies -688.085984 Eh
Sum of electronic and thermal Free Energies -688.158087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 2.1122 1.7372 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366

JOB |

Energies

Energy Value Units
SCF Done: -688.330599105 Eh

Energy Value Units
HF -688.3305991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 2.1122 1.7372 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366

JOB |

Energies

Energy Value Units
SCF Done: -688.330599105 Eh

Energy Value Units
HF -688.3305991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 2.1122 1.7372 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -688.354575686 Eh

Energy Value Units
HF -688.3545757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 2.0306 1.6483 2.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6697 -59.5459 -58.0229 -2.2635 -9.6928 0.3133

Report data Creative Commons License
This HTML file Creative Commons License