GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497048
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: 1 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: -1147.67201435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 3.5526 1.2868 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8941 -49.7122 -89.2808 -19.5412 15.3788 1.9531

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201435 Eh
Zero-point correction 0.382218 Eh
Thermal correction to Energy 0.419366 Eh
Thermal correction to Enthalpy 0.420310 Eh
Thermal correction to Gibbs Free Energy 0.313582 Eh
Sum of electronic and zero-point Energies -1147.289796 Eh
Sum of electronic and thermal Energies -1147.252648 Eh
Sum of electronic and thermal Enthalpies -1147.251704 Eh
Sum of electronic and thermal Free Energies -1147.358432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 3.5526 1.2868 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8941 -49.7122 -89.2808 -19.5412 15.3788 1.9531

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201435 Eh

Energy Value Units
HF -1147.6720144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 3.5526 1.2868 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8941 -49.7122 -89.2808 -19.5412 15.3788 1.9531

JOB |

Energies

Energy Value Units
SCF Done: -1147.67201435 Eh

Energy Value Units
HF -1147.6720144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 3.5526 1.2868 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8941 -49.7122 -89.2808 -19.5412 15.3788 1.9531

JOB |

Energies

Energy Value Units
SCF Done: -1147.71179106 Eh

Energy Value Units
HF -1147.7117911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 3.2885 1.3436 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4284 -49.6205 -88.1746 -18.5390 14.7204 1.8068

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