GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495578
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: -1606.13119581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1475 4.3009 2.3353 6.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1508 -149.5318 -182.0929 -1.7773 9.1124 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1606.13119581 Eh
Zero-point correction 0.522311 Eh
Thermal correction to Energy 0.572758 Eh
Thermal correction to Enthalpy 0.573702 Eh
Thermal correction to Gibbs Free Energy 0.439264 Eh
Sum of electronic and zero-point Energies -1605.608884 Eh
Sum of electronic and thermal Energies -1605.558438 Eh
Sum of electronic and thermal Enthalpies -1605.557493 Eh
Sum of electronic and thermal Free Energies -1605.691932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1475 4.3009 2.3353 6.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1508 -149.5318 -182.0929 -1.7773 9.1124 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1606.13119581 Eh

Energy Value Units
HF -1606.1311958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1475 4.3009 2.3353 6.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1508 -149.5318 -182.0929 -1.7773 9.1124 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1606.13119581 Eh

Energy Value Units
HF -1606.1311958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1475 4.3009 2.3353 6.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1508 -149.5318 -182.0929 -1.7773 9.1124 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1606.18740270 Eh

Energy Value Units
HF -1606.1874027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0675 4.1915 2.2593 6.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0973 -147.5307 -178.6692 -1.6278 8.9255 -1.2001

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