GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496060
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: -535.361144839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 -4.6975 -4.3532 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648

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Energies

Energy Value Units
SCF Done: -535.361144839 Eh
Zero-point correction 0.170479 Eh
Thermal correction to Energy 0.188376 Eh
Thermal correction to Enthalpy 0.189321 Eh
Thermal correction to Gibbs Free Energy 0.125404 Eh
Sum of electronic and zero-point Energies -535.190666 Eh
Sum of electronic and thermal Energies -535.172768 Eh
Sum of electronic and thermal Enthalpies -535.171824 Eh
Sum of electronic and thermal Free Energies -535.235741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 -4.6975 -4.3532 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648

JOB |

Energies

Energy Value Units
SCF Done: -535.361144839 Eh

Energy Value Units
HF -535.3611448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 -4.6975 -4.3532 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648

JOB |

Energies

Energy Value Units
SCF Done: -535.361144839 Eh

Energy Value Units
HF -535.3611448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 -4.6975 -4.3532 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380204877 Eh

Energy Value Units
HF -535.3802049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1076 -4.5337 -4.1701 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4866 -57.9718 -51.1134 -5.3460 -2.2775 -1.8035

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