GENERAL INFO

Title: /15H2O/15-agua/water CONF261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496772
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: -1147.22882312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8929 2.4832 3.7930 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1147.22882312 Eh
Zero-point correction 0.372448 Eh
Thermal correction to Energy 0.409391 Eh
Thermal correction to Enthalpy 0.410335 Eh
Thermal correction to Gibbs Free Energy 0.305082 Eh
Sum of electronic and zero-point Energies -1146.856375 Eh
Sum of electronic and thermal Energies -1146.819432 Eh
Sum of electronic and thermal Enthalpies -1146.818488 Eh
Sum of electronic and thermal Free Energies -1146.923742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8929 2.4832 3.7930 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1147.22882312 Eh

Energy Value Units
HF -1147.2288231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8929 2.4832 3.7930 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1147.22882312 Eh

Energy Value Units
HF -1147.2288231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8929 2.4832 3.7930 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2901 -112.5710 -102.6182 12.3207 -29.1220 -5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1147.26967186 Eh

Energy Value Units
HF -1147.2696719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7110 2.4107 3.6507 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2739 -110.6662 -101.3166 11.9452 -28.1055 -5.5726

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