GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.358993032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 1.1987 -0.6904 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537

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Energies

Energy Value Units
SCF Done: -535.358993032 Eh
Zero-point correction 0.170827 Eh
Thermal correction to Energy 0.188735 Eh
Thermal correction to Enthalpy 0.189679 Eh
Thermal correction to Gibbs Free Energy 0.126179 Eh
Sum of electronic and zero-point Energies -535.188166 Eh
Sum of electronic and thermal Energies -535.170258 Eh
Sum of electronic and thermal Enthalpies -535.169314 Eh
Sum of electronic and thermal Free Energies -535.232814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 1.1987 -0.6904 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537

JOB |

Energies

Energy Value Units
SCF Done: -535.358993032 Eh

Energy Value Units
HF -535.358993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 1.1987 -0.6904 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537

JOB |

Energies

Energy Value Units
SCF Done: -535.358993032 Eh

Energy Value Units
HF -535.358993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 1.1987 -0.6904 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378222842 Eh

Energy Value Units
HF -535.3782228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2216 1.0927 -0.6532 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1889 -39.7691 -50.0387 -7.5066 -6.5574 1.4486

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