GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496048
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: -535.357259526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -2.4127 -0.0238 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532

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Energies

Energy Value Units
SCF Done: -535.357259526 Eh
Zero-point correction 0.168900 Eh
Thermal correction to Energy 0.187980 Eh
Thermal correction to Enthalpy 0.188924 Eh
Thermal correction to Gibbs Free Energy 0.119751 Eh
Sum of electronic and zero-point Energies -535.188360 Eh
Sum of electronic and thermal Energies -535.169280 Eh
Sum of electronic and thermal Enthalpies -535.168336 Eh
Sum of electronic and thermal Free Energies -535.237509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -2.4127 -0.0238 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532

JOB |

Energies

Energy Value Units
SCF Done: -535.357259526 Eh

Energy Value Units
HF -535.3572595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -2.4127 -0.0238 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532

JOB |

Energies

Energy Value Units
SCF Done: -535.357259526 Eh

Energy Value Units
HF -535.3572595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -2.4127 -0.0238 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.376417742 Eh

Energy Value Units
HF -535.3764177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9749 -2.3052 -0.0423 6.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6856 -41.3180 -45.6179 -4.2920 -9.5968 -1.9733

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