GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497010
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: -1147.67474455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -2.0855 -5.0293 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585

JOB |

Energies

Energy Value Units
SCF Done: -1147.67474455 Eh
Zero-point correction 0.382353 Eh
Thermal correction to Energy 0.419174 Eh
Thermal correction to Enthalpy 0.420118 Eh
Thermal correction to Gibbs Free Energy 0.314938 Eh
Sum of electronic and zero-point Energies -1147.292391 Eh
Sum of electronic and thermal Energies -1147.255571 Eh
Sum of electronic and thermal Enthalpies -1147.254626 Eh
Sum of electronic and thermal Free Energies -1147.359807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -2.0855 -5.0293 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585

JOB |

Energies

Energy Value Units
SCF Done: -1147.67474455 Eh

Energy Value Units
HF -1147.6747445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -2.0855 -5.0293 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585

JOB |

Energies

Energy Value Units
SCF Done: -1147.67474455 Eh

Energy Value Units
HF -1147.6747445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -2.0855 -5.0293 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585

JOB |

Energies

Energy Value Units
SCF Done: -1147.71438661 Eh

Energy Value Units
HF -1147.7143866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4772 -2.1508 -4.7008 5.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6182 -62.2375 -101.5028 4.0225 -15.1221 -1.2998

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