GENERAL INFO

Title: /15H2O/15-agua/water CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496840
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: -1147.22795367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5246 -2.9082 1.3689 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795367 Eh
Zero-point correction 0.371546 Eh
Thermal correction to Energy 0.408857 Eh
Thermal correction to Enthalpy 0.409801 Eh
Thermal correction to Gibbs Free Energy 0.303412 Eh
Sum of electronic and zero-point Energies -1146.856408 Eh
Sum of electronic and thermal Energies -1146.819097 Eh
Sum of electronic and thermal Enthalpies -1146.818153 Eh
Sum of electronic and thermal Free Energies -1146.924542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5246 -2.9082 1.3689 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -122.7107 -88.5307 1.8077 13.1954 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795367 Eh

Energy Value Units
HF -1147.2279537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5246 -2.9082 1.3689 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1147.22795367 Eh

Energy Value Units
HF -1147.2279537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5246 -2.9082 1.3689 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1147.26833264 Eh

Energy Value Units
HF -1147.2683326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3821 -2.8124 1.2723 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9509 -120.6768 -87.6472 1.8468 12.9112 0.8801

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