GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498808
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.873688978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6795 -1.3264 -2.6840 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139

JOB |

Energies

Energy Value Units
SCF Done: -458.873688978 Eh
Zero-point correction 0.144163 Eh
Thermal correction to Energy 0.160611 Eh
Thermal correction to Enthalpy 0.161555 Eh
Thermal correction to Gibbs Free Energy 0.098941 Eh
Sum of electronic and zero-point Energies -458.729526 Eh
Sum of electronic and thermal Energies -458.713078 Eh
Sum of electronic and thermal Enthalpies -458.712134 Eh
Sum of electronic and thermal Free Energies -458.774748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6795 -1.3264 -2.6840 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139

JOB |

Energies

Energy Value Units
SCF Done: -458.873688978 Eh

Energy Value Units
HF -458.873689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6795 -1.3264 -2.6840 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139

JOB |

Energies

Energy Value Units
SCF Done: -458.873688978 Eh

Energy Value Units
HF -458.873689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6795 -1.3264 -2.6840 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.889932055 Eh

Energy Value Units
HF -458.8899321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 -1.2532 -2.5790 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7838 -41.9359 -35.4026 -9.0024 -6.4770 4.9800

Report data Creative Commons License
This HTML file Creative Commons License