GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495590
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
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: -1606.13091336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5781 -1.8754 9.6236 10.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0118 -149.3889 -171.8298 -9.4408 -0.6672 15.2875

JOB |

Energies

Energy Value Units
SCF Done: -1606.13091336 Eh
Zero-point correction 0.524231 Eh
Thermal correction to Energy 0.575546 Eh
Thermal correction to Enthalpy 0.576490 Eh
Thermal correction to Gibbs Free Energy 0.442039 Eh
Sum of electronic and zero-point Energies -1605.606683 Eh
Sum of electronic and thermal Energies -1605.555367 Eh
Sum of electronic and thermal Enthalpies -1605.554423 Eh
Sum of electronic and thermal Free Energies -1605.688874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5781 -1.8754 9.6236 10.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0118 -149.3889 -171.8297 -9.4408 -0.6672 15.2875

JOB |

Energies

Energy Value Units
SCF Done: -1606.13091336 Eh

Energy Value Units
HF -1606.1309134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5781 -1.8754 9.6236 10.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0118 -149.3889 -171.8298 -9.4408 -0.6672 15.2875

JOB |

Energies

Energy Value Units
SCF Done: -1606.13091336 Eh

Energy Value Units
HF -1606.1309134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5781 -1.8754 9.6236 10.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0118 -149.3889 -171.8298 -9.4408 -0.6672 15.2875

JOB |

Energies

Energy Value Units
SCF Done: -1606.18727014 Eh

Energy Value Units
HF -1606.1872701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5117 -1.7906 9.2815 10.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2240 -146.9767 -169.2572 -9.2582 -0.7505 14.7765

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