GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
Calculation type: Geometry optimization Minimum
Method(s): wB97XD - Grimme-D2
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: -1605.55528350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6018 -0.4341 -5.2365 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9151 -130.5098 -166.5277 22.7153 15.6104 34.0388

JOB |

Energies

Energy Value Units
SCF Done: -1605.55528350 Eh
Zero-point correction 0.528960 Eh
Thermal correction to Energy 0.581693 Eh
Thermal correction to Enthalpy 0.582638 Eh
Thermal correction to Gibbs Free Energy 0.441461 Eh
Sum of electronic and zero-point Energies -1605.026323 Eh
Sum of electronic and thermal Energies -1604.973590 Eh
Sum of electronic and thermal Enthalpies -1604.972646 Eh
Sum of electronic and thermal Free Energies -1605.113823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6018 -0.4341 -5.2365 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9151 -130.5098 -166.5277 22.7153 15.6104 34.0388

JOB |

Energies

Energy Value Units
SCF Done: -1605.55528350 Eh

Energy Value Units
HF -1605.5552835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6018 -0.4341 -5.2365 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9151 -130.5098 -166.5277 22.7153 15.6104 34.0388

JOB |

Energies

Energy Value Units
SCF Done: -1605.55528350 Eh

Energy Value Units
HF -1605.5552835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6018 -0.4341 -5.2365 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9151 -130.5098 -166.5277 22.7153 15.6104 34.0388

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1605.61262282 Eh

Energy Value Units
HF -1605.6126228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 -0.4112 -5.0890 5.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0370 -129.1609 -163.7320 22.1610 15.2285 33.1715

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