GENERAL INFO

Title: /21H2O/21-agua/basicity/water CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495651
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: -1606.57274886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1278 4.6656 3.0267 16.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0419 -109.5142 -159.4384 -1.6613 7.8614 -8.8147

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Energies

Energy Value Units
SCF Done: -1606.57274886 Eh
Zero-point correction 0.535894 Eh
Thermal correction to Energy 0.587228 Eh
Thermal correction to Enthalpy 0.588172 Eh
Thermal correction to Gibbs Free Energy 0.452665 Eh
Sum of electronic and zero-point Energies -1606.036855 Eh
Sum of electronic and thermal Energies -1605.985521 Eh
Sum of electronic and thermal Enthalpies -1605.984576 Eh
Sum of electronic and thermal Free Energies -1606.120083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1278 4.6656 3.0267 16.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0418 -109.5141 -159.4383 -1.6613 7.8614 -8.8147

JOB |

Energies

Energy Value Units
SCF Done: -1606.57274886 Eh

Energy Value Units
HF -1606.5727489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1278 4.6656 3.0267 16.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0419 -109.5142 -159.4384 -1.6613 7.8614 -8.8147

JOB |

Energies

Energy Value Units
SCF Done: -1606.57274886 Eh

Energy Value Units
HF -1606.5727489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1278 4.6656 3.0267 16.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0419 -109.5142 -159.4384 -1.6613 7.8614 -8.8147

JOB |

Energies

Energy Value Units
SCF Done: -1606.62961859 Eh

Energy Value Units
HF -1606.6296186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0681 4.6054 3.0048 16.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4314 -108.3877 -156.5652 -1.6516 8.0072 -8.7441

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