GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498749
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: -458.877307524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 -3.7487 3.1840 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152

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Energies

Energy Value Units
SCF Done: -458.877307524 Eh
Zero-point correction 0.145349 Eh
Thermal correction to Energy 0.160819 Eh
Thermal correction to Enthalpy 0.161763 Eh
Thermal correction to Gibbs Free Energy 0.103098 Eh
Sum of electronic and zero-point Energies -458.731959 Eh
Sum of electronic and thermal Energies -458.716488 Eh
Sum of electronic and thermal Enthalpies -458.715544 Eh
Sum of electronic and thermal Free Energies -458.774209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 -3.7487 3.1840 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152

JOB |

Energies

Energy Value Units
SCF Done: -458.877307524 Eh

Energy Value Units
HF -458.8773075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 -3.7487 3.1840 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152

JOB |

Energies

Energy Value Units
SCF Done: -458.877307524 Eh

Energy Value Units
HF -458.8773075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 -3.7487 3.1840 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894045610 Eh

Energy Value Units
HF -458.8940456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0056 -3.6065 3.0339 5.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0424 -40.3352 -42.1506 -4.3846 6.6346 -1.3114

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