GENERAL INFO

Title: /15H2O/15-agua/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496730
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: -1147.22984378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6310 0.1481 1.9809 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22984378 Eh
Zero-point correction 0.370397 Eh
Thermal correction to Energy 0.407793 Eh
Thermal correction to Enthalpy 0.408737 Eh
Thermal correction to Gibbs Free Energy 0.301390 Eh
Sum of electronic and zero-point Energies -1146.859447 Eh
Sum of electronic and thermal Energies -1146.822051 Eh
Sum of electronic and thermal Enthalpies -1146.821107 Eh
Sum of electronic and thermal Free Energies -1146.928454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6310 0.1481 1.9809 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22984378 Eh

Energy Value Units
HF -1147.2298438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6310 0.1481 1.9809 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -1147.22984378 Eh

Energy Value Units
HF -1147.2298438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6310 0.1481 1.9809 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -1147.26887422 Eh

Energy Value Units
HF -1147.2688742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 0.1486 1.8530 3.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9189 -113.7324 -82.8220 0.6736 -9.7248 0.6364

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