GENERAL INFO

Title: /15H2O/15-agua/water CONF446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496804
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: -1147.22702878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 3.7774 1.1245 4.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921

JOB |

Energies

Energy Value Units
SCF Done: -1147.22702878 Eh
Zero-point correction 0.371112 Eh
Thermal correction to Energy 0.408727 Eh
Thermal correction to Enthalpy 0.409672 Eh
Thermal correction to Gibbs Free Energy 0.301793 Eh
Sum of electronic and zero-point Energies -1146.855917 Eh
Sum of electronic and thermal Energies -1146.818301 Eh
Sum of electronic and thermal Enthalpies -1146.817357 Eh
Sum of electronic and thermal Free Energies -1146.925235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 3.7774 1.1245 4.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5028 -103.2376 -101.9169 0.9945 1.3652 -14.0921

JOB |

Energies

Energy Value Units
SCF Done: -1147.22702878 Eh

Energy Value Units
HF -1147.2270288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 3.7774 1.1245 4.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921

JOB |

Energies

Energy Value Units
SCF Done: -1147.22702878 Eh

Energy Value Units
HF -1147.2270288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 3.7774 1.1245 4.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921

JOB |

Energies

Energy Value Units
SCF Done: -1147.26782900 Eh

Energy Value Units
HF -1147.267829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9090 3.6165 1.0487 3.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1503 -101.8286 -100.6851 1.2127 1.4076 -13.5676

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