GENERAL INFO

Title: /15H2O/15-agua/water CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496830
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: -1147.22807319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1182 -0.5005 -1.5520 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1012 -122.5147 -84.1962 -16.4561 5.4830 9.8246

JOB |

Energies

Energy Value Units
SCF Done: -1147.22807319 Eh
Zero-point correction 0.370947 Eh
Thermal correction to Energy 0.408459 Eh
Thermal correction to Enthalpy 0.409403 Eh
Thermal correction to Gibbs Free Energy 0.301964 Eh
Sum of electronic and zero-point Energies -1146.857126 Eh
Sum of electronic and thermal Energies -1146.819614 Eh
Sum of electronic and thermal Enthalpies -1146.818670 Eh
Sum of electronic and thermal Free Energies -1146.926109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1182 -0.5005 -1.5520 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1012 -122.5147 -84.1961 -16.4561 5.4830 9.8246

JOB |

Energies

Energy Value Units
SCF Done: -1147.22807319 Eh

Energy Value Units
HF -1147.2280732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1182 -0.5005 -1.5520 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1012 -122.5147 -84.1962 -16.4561 5.4830 9.8246

JOB |

Energies

Energy Value Units
SCF Done: -1147.22807319 Eh

Energy Value Units
HF -1147.2280732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1182 -0.5005 -1.5520 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1012 -122.5147 -84.1962 -16.4561 5.4830 9.8246

JOB |

Energies

Energy Value Units
SCF Done: -1147.26809646 Eh

Energy Value Units
HF -1147.2680965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8942 -0.4849 -1.4086 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0333 -120.3132 -83.4795 -15.8810 5.3608 9.3386

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