GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF71
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496146
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: -535.360959246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 -7.5747 -4.5452 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476

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Energies

Energy Value Units
SCF Done: -535.360959246 Eh
Zero-point correction 0.171039 Eh
Thermal correction to Energy 0.188795 Eh
Thermal correction to Enthalpy 0.189740 Eh
Thermal correction to Gibbs Free Energy 0.127046 Eh
Sum of electronic and zero-point Energies -535.189920 Eh
Sum of electronic and thermal Energies -535.172164 Eh
Sum of electronic and thermal Enthalpies -535.171220 Eh
Sum of electronic and thermal Free Energies -535.233913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 -7.5747 -4.5452 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476

JOB |

Energies

Energy Value Units
SCF Done: -535.360959246 Eh

Energy Value Units
HF -535.3609592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 -7.5747 -4.5452 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476

JOB |

Energies

Energy Value Units
SCF Done: -535.360959246 Eh

Energy Value Units
HF -535.3609592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 -7.5747 -4.5452 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380158785 Eh

Energy Value Units
HF -535.3801588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1077 -7.2827 -4.4141 9.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3281 -43.9147 -53.4955 4.9203 -5.6548 5.3616

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