GENERAL INFO

Title: /21H2O/21-agua/basicity/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495647
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H43O21
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: 1 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: -1606.57465643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -1.1894 4.4560 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9755 -135.9833 -131.8945 5.6418 -9.5542 -8.2031

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465643 Eh
Zero-point correction 0.534957 Eh
Thermal correction to Energy 0.586549 Eh
Thermal correction to Enthalpy 0.587494 Eh
Thermal correction to Gibbs Free Energy 0.451854 Eh
Sum of electronic and zero-point Energies -1606.039699 Eh
Sum of electronic and thermal Energies -1605.988107 Eh
Sum of electronic and thermal Enthalpies -1605.987163 Eh
Sum of electronic and thermal Free Energies -1606.122803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -1.1894 4.4560 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9755 -135.9833 -131.8945 5.6418 -9.5542 -8.2031

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465643 Eh

Energy Value Units
HF -1606.5746564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -1.1894 4.4560 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9755 -135.9833 -131.8945 5.6419 -9.5542 -8.2030

JOB |

Energies

Energy Value Units
SCF Done: -1606.57465643 Eh

Energy Value Units
HF -1606.5746564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -1.1894 4.4560 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9755 -135.9833 -131.8945 5.6419 -9.5542 -8.2030

JOB |

Energies

Energy Value Units
SCF Done: -1606.63133509 Eh

Energy Value Units
HF -1606.6313351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7973 -1.2586 4.4042 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7203 -133.5439 -129.8635 5.1118 -9.3529 -7.9039

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