GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496156
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: -535.359622750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3777 -3.6550 -4.9630 6.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623

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Energies

Energy Value Units
SCF Done: -535.359622750 Eh
Zero-point correction 0.170650 Eh
Thermal correction to Energy 0.188594 Eh
Thermal correction to Enthalpy 0.189538 Eh
Thermal correction to Gibbs Free Energy 0.125672 Eh
Sum of electronic and zero-point Energies -535.188973 Eh
Sum of electronic and thermal Energies -535.171029 Eh
Sum of electronic and thermal Enthalpies -535.170084 Eh
Sum of electronic and thermal Free Energies -535.233950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3777 -3.6550 -4.9630 6.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623

JOB |

Energies

Energy Value Units
SCF Done: -535.359622750 Eh

Energy Value Units
HF -535.3596228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3777 -3.6550 -4.9630 6.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623

JOB |

Energies

Energy Value Units
SCF Done: -535.359622750 Eh

Energy Value Units
HF -535.3596228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3777 -3.6550 -4.9630 6.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.378516966 Eh

Energy Value Units
HF -535.378517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 -3.5570 -4.7582 6.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6939 -41.4515 -47.5929 5.1183 -5.4562 7.9776

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