GENERAL INFO

Title: /4H2O/4H2O-solo/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499081
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8O4
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: -305.914676765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003

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Energies

Energy Value Units
SCF Done: -305.914676765 Eh
Zero-point correction 0.095789 Eh
Thermal correction to Energy 0.105967 Eh
Thermal correction to Enthalpy 0.106911 Eh
Thermal correction to Gibbs Free Energy 0.061637 Eh
Sum of electronic and zero-point Energies -305.818888 Eh
Sum of electronic and thermal Energies -305.808710 Eh
Sum of electronic and thermal Enthalpies -305.807766 Eh
Sum of electronic and thermal Free Energies -305.853039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003

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Energies

Energy Value Units
SCF Done: -305.914676765 Eh

Energy Value Units
HF -305.9146768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -305.914676765 Eh

Energy Value Units
HF -305.9146768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -305.925900381 Eh

Energy Value Units
HF -305.9259004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 -0.0014 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1947 -26.2327 -24.1385 0.0238 0.0001 -0.0002

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