GENERAL INFO

Title: /15H2O/15-agua/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496848
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: -1147.22678808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7889 -4.5591 -0.1781 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677

JOB |

Energies

Energy Value Units
SCF Done: -1147.22678808 Eh
Zero-point correction 0.371186 Eh
Thermal correction to Energy 0.408797 Eh
Thermal correction to Enthalpy 0.409741 Eh
Thermal correction to Gibbs Free Energy 0.303263 Eh
Sum of electronic and zero-point Energies -1146.855602 Eh
Sum of electronic and thermal Energies -1146.817991 Eh
Sum of electronic and thermal Enthalpies -1146.817047 Eh
Sum of electronic and thermal Free Energies -1146.923525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7889 -4.5591 -0.1781 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677

JOB |

Energies

Energy Value Units
SCF Done: -1147.22678808 Eh

Energy Value Units
HF -1147.2267881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7889 -4.5591 -0.1781 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677

JOB |

Energies

Energy Value Units
SCF Done: -1147.22678808 Eh

Energy Value Units
HF -1147.2267881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7889 -4.5591 -0.1781 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3782 -98.3571 -119.9117 4.5123 14.5716 17.0677

JOB |

Energies

Energy Value Units
SCF Done: -1147.26643251 Eh

Energy Value Units
HF -1147.2664325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 -4.4181 -0.1674 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7596 -97.1047 -118.2478 4.3691 14.1685 16.6449

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