GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496026
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: -535.358561448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.5338 1.5301 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9951 -40.8670 -45.8381 -13.0455 -8.2594 -4.2461

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Energies

Energy Value Units
SCF Done: -535.358561448 Eh
Zero-point correction 0.170039 Eh
Thermal correction to Energy 0.188275 Eh
Thermal correction to Enthalpy 0.189219 Eh
Thermal correction to Gibbs Free Energy 0.122924 Eh
Sum of electronic and zero-point Energies -535.188522 Eh
Sum of electronic and thermal Energies -535.170286 Eh
Sum of electronic and thermal Enthalpies -535.169342 Eh
Sum of electronic and thermal Free Energies -535.235637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.5338 1.5301 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9951 -40.8671 -45.8381 -13.0455 -8.2594 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -535.358561448 Eh

Energy Value Units
HF -535.3585614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.5338 1.5301 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9951 -40.8671 -45.8381 -13.0455 -8.2594 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -535.358561448 Eh

Energy Value Units
HF -535.3585614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.5338 1.5301 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9951 -40.8671 -45.8381 -13.0455 -8.2594 -4.2461

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.377393036 Eh

Energy Value Units
HF -535.377393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3631 -2.4715 1.4598 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3834 -40.4881 -45.3565 -12.4128 -7.8764 -4.1373

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