GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496126
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: -535.361147079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 -1.7042 2.8424 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869

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Energies

Energy Value Units
SCF Done: -535.361147079 Eh
Zero-point correction 0.170124 Eh
Thermal correction to Energy 0.188151 Eh
Thermal correction to Enthalpy 0.189095 Eh
Thermal correction to Gibbs Free Energy 0.125024 Eh
Sum of electronic and zero-point Energies -535.191023 Eh
Sum of electronic and thermal Energies -535.172996 Eh
Sum of electronic and thermal Enthalpies -535.172052 Eh
Sum of electronic and thermal Free Energies -535.236123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 -1.7042 2.8424 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869

JOB |

Energies

Energy Value Units
SCF Done: -535.361147079 Eh

Energy Value Units
HF -535.3611471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 -1.7042 2.8424 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869

JOB |

Energies

Energy Value Units
SCF Done: -535.361147079 Eh

Energy Value Units
HF -535.3611471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 -1.7042 2.8424 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380090915 Eh

Energy Value Units
HF -535.3800909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5721 -1.5761 2.6889 4.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0735 -34.1616 -55.5740 2.3629 -4.5128 12.4096

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