GENERAL INFO

Title: /15H2O/15-agua/water CONF383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496796
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: -1147.22733531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7946 0.7872 -0.0898 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8951 -111.5340 -75.3632 6.1600 18.8005 21.8841

JOB |

Energies

Energy Value Units
SCF Done: -1147.22733531 Eh
Zero-point correction 0.370148 Eh
Thermal correction to Energy 0.407933 Eh
Thermal correction to Enthalpy 0.408877 Eh
Thermal correction to Gibbs Free Energy 0.300901 Eh
Sum of electronic and zero-point Energies -1146.857187 Eh
Sum of electronic and thermal Energies -1146.819402 Eh
Sum of electronic and thermal Enthalpies -1146.818458 Eh
Sum of electronic and thermal Free Energies -1146.926434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7946 0.7872 -0.0898 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8951 -111.5340 -75.3632 6.1600 18.8005 21.8841

JOB |

Energies

Energy Value Units
SCF Done: -1147.22733531 Eh

Energy Value Units
HF -1147.2273353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7946 0.7872 -0.0898 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8950 -111.5340 -75.3632 6.1600 18.8005 21.8841

JOB |

Energies

Energy Value Units
SCF Done: -1147.22733531 Eh

Energy Value Units
HF -1147.2273353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7946 0.7872 -0.0898 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8950 -111.5340 -75.3632 6.1600 18.8005 21.8841

JOB |

Energies

Energy Value Units
SCF Done: -1147.26727388 Eh

Energy Value Units
HF -1147.2672739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5834 0.7229 -0.0442 7.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4865 -110.0013 -75.0462 5.8921 18.2979 21.0355

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