GENERAL INFO

Title: /15H2O/15-agua/water CONF120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496724
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: -1147.22677783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 3.7431 1.9121 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8794 -140.1395 -79.2879 -3.6512 4.0118 11.2617

JOB |

Energies

Energy Value Units
SCF Done: -1147.22677783 Eh
Zero-point correction 0.370859 Eh
Thermal correction to Energy 0.407664 Eh
Thermal correction to Enthalpy 0.408608 Eh
Thermal correction to Gibbs Free Energy 0.303631 Eh
Sum of electronic and zero-point Energies -1146.855918 Eh
Sum of electronic and thermal Energies -1146.819114 Eh
Sum of electronic and thermal Enthalpies -1146.818170 Eh
Sum of electronic and thermal Free Energies -1146.923147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 3.7431 1.9121 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8795 -140.1395 -79.2879 -3.6512 4.0118 11.2617

JOB |

Energies

Energy Value Units
SCF Done: -1147.22677783 Eh

Energy Value Units
HF -1147.2267778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 3.7431 1.9121 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8794 -140.1394 -79.2879 -3.6512 4.0118 11.2617

JOB |

Energies

Energy Value Units
SCF Done: -1147.22677783 Eh

Energy Value Units
HF -1147.2267778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 3.7431 1.9121 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8794 -140.1394 -79.2879 -3.6512 4.0118 11.2617

JOB |

Energies

Energy Value Units
SCF Done: -1147.26735069 Eh

Energy Value Units
HF -1147.2673507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8691 3.5816 1.7627 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5191 -137.5090 -78.7738 -3.5863 3.8317 10.6793

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