GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496140
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: -535.361150882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6858 0.3920 1.8758 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820

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Energies

Energy Value Units
SCF Done: -535.361150882 Eh
Zero-point correction 0.170700 Eh
Thermal correction to Energy 0.188546 Eh
Thermal correction to Enthalpy 0.189490 Eh
Thermal correction to Gibbs Free Energy 0.125814 Eh
Sum of electronic and zero-point Energies -535.190451 Eh
Sum of electronic and thermal Energies -535.172605 Eh
Sum of electronic and thermal Enthalpies -535.171661 Eh
Sum of electronic and thermal Free Energies -535.235337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6858 0.3920 1.8758 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820

JOB |

Energies

Energy Value Units
SCF Done: -535.361150882 Eh

Energy Value Units
HF -535.3611509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6858 0.3920 1.8758 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820

JOB |

Energies

Energy Value Units
SCF Done: -535.361150882 Eh

Energy Value Units
HF -535.3611509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6858 0.3920 1.8758 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5536 -41.0236 -51.5656 4.5873 -1.4419 10.4820

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380468136 Eh

Energy Value Units
HF -535.3804681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4321 0.3501 1.7958 6.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9785 -40.6400 -50.8929 4.3066 -1.4244 10.1130

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