GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496050
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: -535.360959546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2406 7.5634 -4.5684 9.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033

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Energies

Energy Value Units
SCF Done: -535.360959546 Eh
Zero-point correction 0.171059 Eh
Thermal correction to Energy 0.188807 Eh
Thermal correction to Enthalpy 0.189751 Eh
Thermal correction to Gibbs Free Energy 0.127090 Eh
Sum of electronic and zero-point Energies -535.189901 Eh
Sum of electronic and thermal Energies -535.172153 Eh
Sum of electronic and thermal Enthalpies -535.171209 Eh
Sum of electronic and thermal Free Energies -535.233870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2406 7.5634 -4.5684 9.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033

JOB |

Energies

Energy Value Units
SCF Done: -535.360959546 Eh

Energy Value Units
HF -535.3609595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2406 7.5634 -4.5684 9.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033

JOB |

Energies

Energy Value Units
SCF Done: -535.360959546 Eh

Energy Value Units
HF -535.3609595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2406 7.5634 -4.5684 9.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380157395 Eh

Energy Value Units
HF -535.3801574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1069 7.2716 -4.4365 9.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2936 -43.9284 -53.4961 -4.9068 -5.6711 -5.4148

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