GENERAL INFO

Title: /15H2O/15-agua/water CONF173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496744
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: -1147.22751506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4929 -2.6394 1.3656 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751506 Eh
Zero-point correction 0.370372 Eh
Thermal correction to Energy 0.408074 Eh
Thermal correction to Enthalpy 0.409018 Eh
Thermal correction to Gibbs Free Energy 0.301391 Eh
Sum of electronic and zero-point Energies -1146.857143 Eh
Sum of electronic and thermal Energies -1146.819441 Eh
Sum of electronic and thermal Enthalpies -1146.818497 Eh
Sum of electronic and thermal Free Energies -1146.926124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4929 -2.6394 1.3656 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751506 Eh

Energy Value Units
HF -1147.2275151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4929 -2.6394 1.3656 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751506 Eh

Energy Value Units
HF -1147.2275151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4929 -2.6394 1.3656 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767

JOB |

Energies

Energy Value Units
SCF Done: -1147.26697926 Eh

Energy Value Units
HF -1147.2669793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4362 -2.5555 1.4162 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7563 -110.3648 -87.1571 2.3566 -11.2737 7.5367

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