GENERAL INFO

Title: /4H2O/4H2O-solo/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499083
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

JOB |

Energies

Energy Value Units
SCF Done: -305.914621561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0010 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978

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Energies

Energy Value Units
SCF Done: -305.914621561 Eh
Zero-point correction 0.095991 Eh
Thermal correction to Energy 0.106032 Eh
Thermal correction to Enthalpy 0.106976 Eh
Thermal correction to Gibbs Free Energy 0.062200 Eh
Sum of electronic and zero-point Energies -305.818630 Eh
Sum of electronic and thermal Energies -305.808590 Eh
Sum of electronic and thermal Enthalpies -305.807646 Eh
Sum of electronic and thermal Free Energies -305.852422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0010 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978

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Energies

Energy Value Units
SCF Done: -305.914621561 Eh

Energy Value Units
HF -305.9146216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0010 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978

JOB |

Energies

Energy Value Units
SCF Done: -305.914621561 Eh

Energy Value Units
HF -305.9146216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0010 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -305.925844572 Eh

Energy Value Units
HF -305.9258446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0009 0.0000 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6846 -25.5800 -25.2499 -0.4996 -7.7483 10.8829

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