GENERAL INFO

Title: /15H2O/15-agua/water CONF185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496752
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: -1147.22950127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 3.2695 3.4265 6.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465

JOB |

Energies

Energy Value Units
SCF Done: -1147.22950127 Eh
Zero-point correction 0.370871 Eh
Thermal correction to Energy 0.408272 Eh
Thermal correction to Enthalpy 0.409216 Eh
Thermal correction to Gibbs Free Energy 0.301630 Eh
Sum of electronic and zero-point Energies -1146.858630 Eh
Sum of electronic and thermal Energies -1146.821229 Eh
Sum of electronic and thermal Enthalpies -1146.820285 Eh
Sum of electronic and thermal Free Energies -1146.927871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 3.2695 3.4265 6.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465

JOB |

Energies

Energy Value Units
SCF Done: -1147.22950127 Eh

Energy Value Units
HF -1147.2295013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 3.2695 3.4265 6.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465

JOB |

Energies

Energy Value Units
SCF Done: -1147.22950127 Eh

Energy Value Units
HF -1147.2295013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 3.2695 3.4265 6.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465

JOB |

Energies

Energy Value Units
SCF Done: -1147.26927317 Eh

Energy Value Units
HF -1147.2692732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7909 3.1669 3.2709 6.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2766 -96.7991 -109.0474 -3.6349 16.7712 12.1057

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