GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496184
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: -535.324290987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 1.4797 -2.7198 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315

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Energies

Energy Value Units
SCF Done: -535.324290987 Eh
Zero-point correction 0.176898 Eh
Thermal correction to Energy 0.193403 Eh
Thermal correction to Enthalpy 0.194347 Eh
Thermal correction to Gibbs Free Energy 0.135015 Eh
Sum of electronic and zero-point Energies -535.147393 Eh
Sum of electronic and thermal Energies -535.130888 Eh
Sum of electronic and thermal Enthalpies -535.129944 Eh
Sum of electronic and thermal Free Energies -535.189276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 1.4797 -2.7198 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315

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Energies

Energy Value Units
SCF Done: -535.324290987 Eh

Energy Value Units
HF -535.324291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 1.4797 -2.7198 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315

JOB |

Energies

Energy Value Units
SCF Done: -535.324290987 Eh

Energy Value Units
HF -535.324291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 1.4797 -2.7198 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345987830 Eh

Energy Value Units
HF -535.3459878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7757 1.3846 -2.5373 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7359 -44.0912 -50.9122 -8.2460 6.3301 6.9672

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