GENERAL INFO

Title: /15H2O/15-agua/water CONF349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496792
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: -1147.22795278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5269 -2.9018 1.3706 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5422 -122.5663 -88.6182 1.9067 13.1645 0.9991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795278 Eh
Zero-point correction 0.371549 Eh
Thermal correction to Energy 0.408851 Eh
Thermal correction to Enthalpy 0.409795 Eh
Thermal correction to Gibbs Free Energy 0.303431 Eh
Sum of electronic and zero-point Energies -1146.856404 Eh
Sum of electronic and thermal Energies -1146.819102 Eh
Sum of electronic and thermal Enthalpies -1146.818157 Eh
Sum of electronic and thermal Free Energies -1146.924522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5269 -2.9018 1.3706 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5422 -122.5663 -88.6182 1.9067 13.1645 0.9991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795278 Eh

Energy Value Units
HF -1147.2279528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5269 -2.9018 1.3706 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5422 -122.5663 -88.6182 1.9067 13.1645 0.9991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795278 Eh

Energy Value Units
HF -1147.2279528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5269 -2.9018 1.3706 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5422 -122.5663 -88.6182 1.9067 13.1645 0.9991

JOB |

Energies

Energy Value Units
SCF Done: -1147.26833346 Eh

Energy Value Units
HF -1147.2683335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3848 -2.8061 1.2738 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8823 -120.5364 -87.7310 1.9418 12.8805 0.9891

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