GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496132
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: -535.361017374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5804 -2.1382 3.0155 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342

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Energies

Energy Value Units
SCF Done: -535.361017374 Eh
Zero-point correction 0.170512 Eh
Thermal correction to Energy 0.188413 Eh
Thermal correction to Enthalpy 0.189357 Eh
Thermal correction to Gibbs Free Energy 0.125520 Eh
Sum of electronic and zero-point Energies -535.190505 Eh
Sum of electronic and thermal Energies -535.172604 Eh
Sum of electronic and thermal Enthalpies -535.171660 Eh
Sum of electronic and thermal Free Energies -535.235498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5804 -2.1382 3.0155 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342

JOB |

Energies

Energy Value Units
SCF Done: -535.361017374 Eh

Energy Value Units
HF -535.3610174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5804 -2.1382 3.0155 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342

JOB |

Energies

Energy Value Units
SCF Done: -535.361017374 Eh

Energy Value Units
HF -535.3610174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5804 -2.1382 3.0155 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.379994169 Eh

Energy Value Units
HF -535.3799942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4123 -2.0380 2.8851 6.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1302 -60.7022 -41.2681 -5.3603 2.6284 -3.0485

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