GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498796
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: -458.877614401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8707 3.9079 -0.6167 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798

JOB |

Energies

Energy Value Units
SCF Done: -458.877614401 Eh
Zero-point correction 0.145347 Eh
Thermal correction to Energy 0.160856 Eh
Thermal correction to Enthalpy 0.161801 Eh
Thermal correction to Gibbs Free Energy 0.103294 Eh
Sum of electronic and zero-point Energies -458.732268 Eh
Sum of electronic and thermal Energies -458.716758 Eh
Sum of electronic and thermal Enthalpies -458.715814 Eh
Sum of electronic and thermal Free Energies -458.774320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8707 3.9079 -0.6167 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798

JOB |

Energies

Energy Value Units
SCF Done: -458.877614401 Eh

Energy Value Units
HF -458.8776144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8707 3.9079 -0.6167 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798

JOB |

Energies

Energy Value Units
SCF Done: -458.877614401 Eh

Energy Value Units
HF -458.8776144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8707 3.9079 -0.6167 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894043748 Eh

Energy Value Units
HF -458.8940437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 3.7661 -0.5827 3.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9107 -33.3965 -39.8852 7.4914 -1.4487 6.9496

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