GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496046
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: -535.361127682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 -3.2063 -1.4240 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324

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Energies

Energy Value Units
SCF Done: -535.361127682 Eh
Zero-point correction 0.170626 Eh
Thermal correction to Energy 0.188421 Eh
Thermal correction to Enthalpy 0.189365 Eh
Thermal correction to Gibbs Free Energy 0.125993 Eh
Sum of electronic and zero-point Energies -535.190502 Eh
Sum of electronic and thermal Energies -535.172707 Eh
Sum of electronic and thermal Enthalpies -535.171763 Eh
Sum of electronic and thermal Free Energies -535.235134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 -3.2063 -1.4240 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -535.361127682 Eh

Energy Value Units
HF -535.3611277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 -3.2063 -1.4240 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -535.361127682 Eh

Energy Value Units
HF -535.3611277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 -3.2063 -1.4240 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380145830 Eh

Energy Value Units
HF -535.3801458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -3.1230 -1.3974 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6138 -52.4507 -58.2994 -0.8399 1.0365 1.1264

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