GENERAL INFO

Title: /15H2O/15-agua/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496836
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: -1147.22810578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0034 -2.3910 5.6097 6.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810578 Eh
Zero-point correction 0.371688 Eh
Thermal correction to Energy 0.409090 Eh
Thermal correction to Enthalpy 0.410034 Eh
Thermal correction to Gibbs Free Energy 0.303835 Eh
Sum of electronic and zero-point Energies -1146.856418 Eh
Sum of electronic and thermal Energies -1146.819016 Eh
Sum of electronic and thermal Enthalpies -1146.818072 Eh
Sum of electronic and thermal Free Energies -1146.924271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0034 -2.3910 5.6097 6.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810578 Eh

Energy Value Units
HF -1147.2281058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0034 -2.3910 5.6097 6.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1147.22810578 Eh

Energy Value Units
HF -1147.2281058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0034 -2.3910 5.6097 6.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1147.26864474 Eh

Energy Value Units
HF -1147.2686447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 -2.2763 5.4472 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2547 -131.1825 -96.3565 -15.2468 14.3250 -3.5326

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