GENERAL INFO

Title: /15H2O/15-agua/water CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496720
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: -1147.22924695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 3.0264 3.7404 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473

JOB |

Energies

Energy Value Units
SCF Done: -1147.22924695 Eh
Zero-point correction 0.371252 Eh
Thermal correction to Energy 0.408761 Eh
Thermal correction to Enthalpy 0.409705 Eh
Thermal correction to Gibbs Free Energy 0.302797 Eh
Sum of electronic and zero-point Energies -1146.857995 Eh
Sum of electronic and thermal Energies -1146.820486 Eh
Sum of electronic and thermal Enthalpies -1146.819542 Eh
Sum of electronic and thermal Free Energies -1146.926450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 3.0264 3.7404 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473

JOB |

Energies

Energy Value Units
SCF Done: -1147.22924695 Eh

Energy Value Units
HF -1147.2292469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 3.0264 3.7404 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473

JOB |

Energies

Energy Value Units
SCF Done: -1147.22924695 Eh

Energy Value Units
HF -1147.2292469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 3.0264 3.7404 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473

JOB |

Energies

Energy Value Units
SCF Done: -1147.27004800 Eh

Energy Value Units
HF -1147.270048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5506 2.9114 3.6021 5.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7866 -103.6044 -123.5985 -7.9592 -12.5066 -6.1013

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