GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498776
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

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Energies

Energy Value Units
SCF Done: -458.877212909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -0.1530 3.9588 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431

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Energies

Energy Value Units
SCF Done: -458.877212909 Eh
Zero-point correction 0.145184 Eh
Thermal correction to Energy 0.160767 Eh
Thermal correction to Enthalpy 0.161711 Eh
Thermal correction to Gibbs Free Energy 0.102966 Eh
Sum of electronic and zero-point Energies -458.732029 Eh
Sum of electronic and thermal Energies -458.716446 Eh
Sum of electronic and thermal Enthalpies -458.715502 Eh
Sum of electronic and thermal Free Energies -458.774247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -0.1530 3.9588 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431

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Energies

Energy Value Units
SCF Done: -458.877212909 Eh

Energy Value Units
HF -458.8772129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -0.1530 3.9588 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431

JOB |

Energies

Energy Value Units
SCF Done: -458.877212909 Eh

Energy Value Units
HF -458.8772129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -0.1530 3.9588 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.893244953 Eh

Energy Value Units
HF -458.893245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -0.1531 3.8261 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3827 -22.7310 -55.1982 -2.9011 8.2199 -4.3732

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