GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497203
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: -688.324095536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 1.3509 2.6029 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862

JOB |

Energies

Energy Value Units
SCF Done: -688.324095536 Eh
Zero-point correction 0.220175 Eh
Thermal correction to Energy 0.243441 Eh
Thermal correction to Enthalpy 0.244386 Eh
Thermal correction to Gibbs Free Energy 0.167507 Eh
Sum of electronic and zero-point Energies -688.103920 Eh
Sum of electronic and thermal Energies -688.080654 Eh
Sum of electronic and thermal Enthalpies -688.079710 Eh
Sum of electronic and thermal Free Energies -688.156588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 1.3509 2.6029 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0205 -50.8979 -58.9468 -1.2141 -6.0157 2.0862

JOB |

Energies

Energy Value Units
SCF Done: -688.324095536 Eh

Energy Value Units
HF -688.3240955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 1.3509 2.6029 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862

JOB |

Energies

Energy Value Units
SCF Done: -688.324095536 Eh

Energy Value Units
HF -688.3240955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 1.3509 2.6029 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.348901764 Eh

Energy Value Units
HF -688.3489018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 1.2797 2.5206 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8581 -50.7110 -58.3358 -1.1363 -5.7457 1.9797

Report data Creative Commons License
This HTML file Creative Commons License