GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498798
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: -458.874381044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3722 0.0287 2.6640 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852

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Energies

Energy Value Units
SCF Done: -458.874381044 Eh
Zero-point correction 0.144250 Eh
Thermal correction to Energy 0.159481 Eh
Thermal correction to Enthalpy 0.160426 Eh
Thermal correction to Gibbs Free Energy 0.101357 Eh
Sum of electronic and zero-point Energies -458.730131 Eh
Sum of electronic and thermal Energies -458.714900 Eh
Sum of electronic and thermal Enthalpies -458.713955 Eh
Sum of electronic and thermal Free Energies -458.773024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3722 0.0287 2.6640 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852

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Energies

Energy Value Units
SCF Done: -458.874381044 Eh

Energy Value Units
HF -458.874381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3722 0.0287 2.6640 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852

JOB |

Energies

Energy Value Units
SCF Done: -458.874381044 Eh

Energy Value Units
HF -458.874381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3722 0.0287 2.6640 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.890642632 Eh

Energy Value Units
HF -458.8906426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2540 0.0229 2.5260 3.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8798 -55.9299 -26.9677 -4.4091 5.0004 -1.9960

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