GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498782
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: -458.874439887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0015 0.0057 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8712 -44.3282 -42.8133 0.7369 -0.2725 12.9209

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Energies

Energy Value Units
SCF Done: -458.874439887 Eh
Zero-point correction 0.144340 Eh
Thermal correction to Energy 0.160419 Eh
Thermal correction to Enthalpy 0.161363 Eh
Thermal correction to Gibbs Free Energy 0.099650 Eh
Sum of electronic and zero-point Energies -458.730100 Eh
Sum of electronic and thermal Energies -458.714021 Eh
Sum of electronic and thermal Enthalpies -458.713077 Eh
Sum of electronic and thermal Free Energies -458.774790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0015 0.0057 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209

JOB |

Energies

Energy Value Units
SCF Done: -458.874439887 Eh

Energy Value Units
HF -458.8744399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0015 0.0057 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209

JOB |

Energies

Energy Value Units
SCF Done: -458.874439887 Eh

Energy Value Units
HF -458.8744399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0015 0.0057 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.890670699 Eh

Energy Value Units
HF -458.8906707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0013 0.0055 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4301 -43.6869 -42.3519 0.6778 -0.2378 12.3003

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