GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497030
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: -1147.66955196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 2.2973 -3.8574 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1147.66955196 Eh
Zero-point correction 0.380341 Eh
Thermal correction to Energy 0.418763 Eh
Thermal correction to Enthalpy 0.419707 Eh
Thermal correction to Gibbs Free Energy 0.307918 Eh
Sum of electronic and zero-point Energies -1147.289211 Eh
Sum of electronic and thermal Energies -1147.250789 Eh
Sum of electronic and thermal Enthalpies -1147.249845 Eh
Sum of electronic and thermal Free Energies -1147.361633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 2.2973 -3.8574 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5267 -64.9325 -98.3887 29.8116 7.7373 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1147.66955196 Eh

Energy Value Units
HF -1147.669552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 2.2973 -3.8574 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1147.66955196 Eh

Energy Value Units
HF -1147.669552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 2.2973 -3.8574 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1147.70939651 Eh

Energy Value Units
HF -1147.7093965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 2.1627 -3.6069 4.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4234 -64.5117 -96.6134 28.8641 7.1291 -2.7090

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