GENERAL INFO

Title: /15H2O/15-agua/water CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496852
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: -1147.22983585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 -1.9653 1.1802 7.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1911 -100.5591 -99.2741 -17.2442 5.1888 2.3958

JOB |

Energies

Energy Value Units
SCF Done: -1147.22983585 Eh
Zero-point correction 0.371234 Eh
Thermal correction to Energy 0.408661 Eh
Thermal correction to Enthalpy 0.409606 Eh
Thermal correction to Gibbs Free Energy 0.302587 Eh
Sum of electronic and zero-point Energies -1146.858602 Eh
Sum of electronic and thermal Energies -1146.821175 Eh
Sum of electronic and thermal Enthalpies -1146.820230 Eh
Sum of electronic and thermal Free Energies -1146.927249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 -1.9653 1.1802 7.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1912 -100.5591 -99.2741 -17.2441 5.1887 2.3958

JOB |

Energies

Energy Value Units
SCF Done: -1147.22983585 Eh

Energy Value Units
HF -1147.2298359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 -1.9653 1.1802 7.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1911 -100.5591 -99.2741 -17.2441 5.1888 2.3958

JOB |

Energies

Energy Value Units
SCF Done: -1147.22983585 Eh

Energy Value Units
HF -1147.2298359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6518 -1.9653 1.1802 7.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1911 -100.5591 -99.2741 -17.2441 5.1888 2.3958

JOB |

Energies

Energy Value Units
SCF Done: -1147.27018613 Eh

Energy Value Units
HF -1147.2701861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3388 -1.9204 1.1703 7.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1364 -99.1344 -98.0524 -16.8146 4.9325 2.3515

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