GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496098
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

JOB |

Energies

Energy Value Units
SCF Done: -535.360975428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 6.5263 -1.0052 6.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9674 -55.3007 -43.6441 4.7755 10.9025 0.9095

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Energies

Energy Value Units
SCF Done: -535.360975428 Eh
Zero-point correction 0.170819 Eh
Thermal correction to Energy 0.188569 Eh
Thermal correction to Enthalpy 0.189513 Eh
Thermal correction to Gibbs Free Energy 0.126296 Eh
Sum of electronic and zero-point Energies -535.190156 Eh
Sum of electronic and thermal Energies -535.172406 Eh
Sum of electronic and thermal Enthalpies -535.171462 Eh
Sum of electronic and thermal Free Energies -535.234679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 6.5263 -1.0052 6.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9674 -55.3007 -43.6441 4.7755 10.9025 0.9095

JOB |

Energies

Energy Value Units
SCF Done: -535.360975428 Eh

Energy Value Units
HF -535.3609754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 6.5263 -1.0052 6.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9675 -55.3007 -43.6441 4.7755 10.9025 0.9095

JOB |

Energies

Energy Value Units
SCF Done: -535.360975428 Eh

Energy Value Units
HF -535.3609754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 6.5263 -1.0052 6.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9675 -55.3007 -43.6441 4.7755 10.9025 0.9095

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380190541 Eh

Energy Value Units
HF -535.3801905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 6.2858 -0.9535 6.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6475 -54.3611 -43.2337 4.5337 10.5655 0.7719

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