GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496040
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: -535.361134514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 -4.8667 -4.2413 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223

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Energies

Energy Value Units
SCF Done: -535.361134514 Eh
Zero-point correction 0.170413 Eh
Thermal correction to Energy 0.188316 Eh
Thermal correction to Enthalpy 0.189260 Eh
Thermal correction to Gibbs Free Energy 0.125179 Eh
Sum of electronic and zero-point Energies -535.190721 Eh
Sum of electronic and thermal Energies -535.172818 Eh
Sum of electronic and thermal Enthalpies -535.171874 Eh
Sum of electronic and thermal Free Energies -535.235955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 -4.8667 -4.2413 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223

JOB |

Energies

Energy Value Units
SCF Done: -535.361134514 Eh

Energy Value Units
HF -535.3611345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 -4.8667 -4.2413 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223

JOB |

Energies

Energy Value Units
SCF Done: -535.361134514 Eh

Energy Value Units
HF -535.3611345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 -4.8667 -4.2413 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8465 -59.6407 -51.7230 -0.9503 -3.9573 -1.9223

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380179354 Eh

Energy Value Units
HF -535.3801794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 -4.6908 -4.0642 6.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8853 -58.5257 -51.0550 -0.8351 -3.7566 -1.8775

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