GENERAL INFO

Title: /15H2O/15-agua/water CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496824
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: -1147.22760427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 -3.2353 -0.4950 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8776 -112.9450 -92.9189 -15.1760 6.9620 10.6311

JOB |

Energies

Energy Value Units
SCF Done: -1147.22760427 Eh
Zero-point correction 0.371433 Eh
Thermal correction to Energy 0.408758 Eh
Thermal correction to Enthalpy 0.409702 Eh
Thermal correction to Gibbs Free Energy 0.303302 Eh
Sum of electronic and zero-point Energies -1146.856171 Eh
Sum of electronic and thermal Energies -1146.818847 Eh
Sum of electronic and thermal Enthalpies -1146.817902 Eh
Sum of electronic and thermal Free Energies -1146.924302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 -3.2353 -0.4950 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8776 -112.9450 -92.9189 -15.1760 6.9620 10.6311

JOB |

Energies

Energy Value Units
SCF Done: -1147.22760427 Eh

Energy Value Units
HF -1147.2276043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 -3.2353 -0.4950 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8777 -112.9451 -92.9189 -15.1760 6.9620 10.6311

JOB |

Energies

Energy Value Units
SCF Done: -1147.22760427 Eh

Energy Value Units
HF -1147.2276043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 -3.2353 -0.4950 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8777 -112.9451 -92.9189 -15.1760 6.9620 10.6311

JOB |

Energies

Energy Value Units
SCF Done: -1147.26741833 Eh

Energy Value Units
HF -1147.2674183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 -3.0897 -0.3987 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1024 -111.1189 -92.0233 -14.5526 6.5774 10.3300

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