GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496108
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: -535.361354997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0227 3.6166 -0.9226 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715

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Energies

Energy Value Units
SCF Done: -535.361354997 Eh
Zero-point correction 0.170377 Eh
Thermal correction to Energy 0.188300 Eh
Thermal correction to Enthalpy 0.189245 Eh
Thermal correction to Gibbs Free Energy 0.125489 Eh
Sum of electronic and zero-point Energies -535.190978 Eh
Sum of electronic and thermal Energies -535.173055 Eh
Sum of electronic and thermal Enthalpies -535.172110 Eh
Sum of electronic and thermal Free Energies -535.235866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0227 3.6166 -0.9226 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715

JOB |

Energies

Energy Value Units
SCF Done: -535.361354997 Eh

Energy Value Units
HF -535.361355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0227 3.6166 -0.9226 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715

JOB |

Energies

Energy Value Units
SCF Done: -535.361354997 Eh

Energy Value Units
HF -535.361355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0227 3.6166 -0.9226 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380315735 Eh

Energy Value Units
HF -535.3803157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8085 3.4485 -0.8805 6.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7331 -40.3497 -48.5099 2.3324 -8.2608 10.0918

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