GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497046
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: -1147.67125255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -1.8901 -1.0884 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317

JOB |

Energies

Energy Value Units
SCF Done: -1147.67125255 Eh
Zero-point correction 0.382732 Eh
Thermal correction to Energy 0.419836 Eh
Thermal correction to Enthalpy 0.420780 Eh
Thermal correction to Gibbs Free Energy 0.313876 Eh
Sum of electronic and zero-point Energies -1147.288520 Eh
Sum of electronic and thermal Energies -1147.251416 Eh
Sum of electronic and thermal Enthalpies -1147.250472 Eh
Sum of electronic and thermal Free Energies -1147.357377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -1.8901 -1.0884 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317

JOB |

Energies

Energy Value Units
SCF Done: -1147.67125255 Eh

Energy Value Units
HF -1147.6712526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -1.8901 -1.0884 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317

JOB |

Energies

Energy Value Units
SCF Done: -1147.67125255 Eh

Energy Value Units
HF -1147.6712526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -1.8901 -1.0884 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317

JOB |

Energies

Energy Value Units
SCF Done: -1147.71134182 Eh

Energy Value Units
HF -1147.7113418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9728 -1.8788 -1.2004 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0547 -54.2220 -111.6243 12.0783 -0.2307 4.5507

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