GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497052
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: -1147.67248675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 6.4371 -2.0172 8.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913

JOB |

Energies

Energy Value Units
SCF Done: -1147.67248675 Eh
Zero-point correction 0.381580 Eh
Thermal correction to Energy 0.419123 Eh
Thermal correction to Enthalpy 0.420067 Eh
Thermal correction to Gibbs Free Energy 0.311281 Eh
Sum of electronic and zero-point Energies -1147.290907 Eh
Sum of electronic and thermal Energies -1147.253364 Eh
Sum of electronic and thermal Enthalpies -1147.252420 Eh
Sum of electronic and thermal Free Energies -1147.361206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 6.4371 -2.0172 8.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6586 -55.7339 -109.1145 -13.3015 -19.3407 -9.2913

JOB |

Energies

Energy Value Units
SCF Done: -1147.67248675 Eh

Energy Value Units
HF -1147.6724868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 6.4371 -2.0172 8.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913

JOB |

Energies

Energy Value Units
SCF Done: -1147.67248675 Eh

Energy Value Units
HF -1147.6724868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 6.4371 -2.0172 8.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6587 -55.7340 -109.1145 -13.3015 -19.3407 -9.2913

JOB |

Energies

Energy Value Units
SCF Done: -1147.71214848 Eh

Energy Value Units
HF -1147.7121485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3959 6.1807 -2.0329 7.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9780 -55.3466 -107.2044 -12.7272 -18.7637 -8.9823

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