GENERAL INFO

Title: /15H2O/14H2OH3O/water CONF123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497002
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: -1147.67050846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5933 1.0364 2.6228 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -1147.67050846 Eh
Zero-point correction 0.381388 Eh
Thermal correction to Energy 0.419490 Eh
Thermal correction to Enthalpy 0.420434 Eh
Thermal correction to Gibbs Free Energy 0.310520 Eh
Sum of electronic and zero-point Energies -1147.289120 Eh
Sum of electronic and thermal Energies -1147.251019 Eh
Sum of electronic and thermal Enthalpies -1147.250074 Eh
Sum of electronic and thermal Free Energies -1147.359988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5933 1.0364 2.6228 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -1147.67050846 Eh

Energy Value Units
HF -1147.6705085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5933 1.0364 2.6228 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -1147.67050846 Eh

Energy Value Units
HF -1147.6705085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5933 1.0364 2.6228 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5257 -63.9433 -94.0919 19.6092 -7.6324 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -1147.71005147 Eh

Energy Value Units
HF -1147.7100515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4473 1.0495 2.7207 3.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5025 -63.2596 -92.9314 19.0434 -7.2969 -2.6059

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