GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496052
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: -535.355883161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9600 -2.2076 -2.9275 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524

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Energies

Energy Value Units
SCF Done: -535.355883161 Eh
Zero-point correction 0.170004 Eh
Thermal correction to Energy 0.188601 Eh
Thermal correction to Enthalpy 0.189545 Eh
Thermal correction to Gibbs Free Energy 0.123135 Eh
Sum of electronic and zero-point Energies -535.185880 Eh
Sum of electronic and thermal Energies -535.167282 Eh
Sum of electronic and thermal Enthalpies -535.166338 Eh
Sum of electronic and thermal Free Energies -535.232748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9600 -2.2076 -2.9275 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524

JOB |

Energies

Energy Value Units
SCF Done: -535.355883161 Eh

Energy Value Units
HF -535.3558832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9600 -2.2076 -2.9275 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524

JOB |

Energies

Energy Value Units
SCF Done: -535.355883161 Eh

Energy Value Units
HF -535.3558832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9600 -2.2076 -2.9275 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.375843721 Eh

Energy Value Units
HF -535.3758437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8568 -2.1742 -2.7853 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7247 -50.5731 -49.9824 -0.2671 4.7853 8.3330

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