GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495576
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: -1606.12895713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 2.5638 2.5198 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3391 -130.5233 -143.2464 -8.0163 6.5560 14.2233

JOB |

Energies

Energy Value Units
SCF Done: -1606.12895713 Eh
Zero-point correction 0.521208 Eh
Thermal correction to Energy 0.573534 Eh
Thermal correction to Enthalpy 0.574478 Eh
Thermal correction to Gibbs Free Energy 0.435437 Eh
Sum of electronic and zero-point Energies -1605.607749 Eh
Sum of electronic and thermal Energies -1605.555423 Eh
Sum of electronic and thermal Enthalpies -1605.554479 Eh
Sum of electronic and thermal Free Energies -1605.693520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 2.5638 2.5198 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3391 -130.5233 -143.2464 -8.0163 6.5560 14.2234

JOB |

Energies

Energy Value Units
SCF Done: -1606.12895713 Eh

Energy Value Units
HF -1606.1289571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 2.5638 2.5198 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3392 -130.5233 -143.2465 -8.0163 6.5560 14.2234

JOB |

Energies

Energy Value Units
SCF Done: -1606.12895713 Eh

Energy Value Units
HF -1606.1289571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 2.5638 2.5198 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3392 -130.5233 -143.2465 -8.0163 6.5560 14.2234

JOB |

Energies

Energy Value Units
SCF Done: -1606.18524327 Eh

Energy Value Units
HF -1606.1852433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6110 2.5442 2.4235 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0715 -128.5960 -141.6986 -7.8094 6.0764 13.7614

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