GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496258
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

JOB |

Energies

Energy Value Units
SCF Done: -535.323947896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 0.8554 0.8311 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587

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Energies

Energy Value Units
SCF Done: -535.323947896 Eh
Zero-point correction 0.176924 Eh
Thermal correction to Energy 0.193413 Eh
Thermal correction to Enthalpy 0.194357 Eh
Thermal correction to Gibbs Free Energy 0.134995 Eh
Sum of electronic and zero-point Energies -535.147024 Eh
Sum of electronic and thermal Energies -535.130535 Eh
Sum of electronic and thermal Enthalpies -535.129591 Eh
Sum of electronic and thermal Free Energies -535.188953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 0.8554 0.8311 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587

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Energies

Energy Value Units
SCF Done: -535.323947896 Eh

Energy Value Units
HF -535.3239479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 0.8554 0.8311 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587

JOB |

Energies

Energy Value Units
SCF Done: -535.323947896 Eh

Energy Value Units
HF -535.3239479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 0.8554 0.8311 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.346185211 Eh

Energy Value Units
HF -535.3461852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9900 0.7980 0.8042 1.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8584 -41.5547 -44.7616 4.6646 6.5720 6.8047

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