GENERAL INFO

Title: /15H2O/15-agua/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496844
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: -1147.22645651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2217 -0.1931 3.2050 6.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4963 -112.8964 -112.3216 16.1800 -0.1942 -12.5704

JOB |

Energies

Energy Value Units
SCF Done: -1147.22645651 Eh
Zero-point correction 0.371865 Eh
Thermal correction to Energy 0.409383 Eh
Thermal correction to Enthalpy 0.410327 Eh
Thermal correction to Gibbs Free Energy 0.303147 Eh
Sum of electronic and zero-point Energies -1146.854591 Eh
Sum of electronic and thermal Energies -1146.817074 Eh
Sum of electronic and thermal Enthalpies -1146.816129 Eh
Sum of electronic and thermal Free Energies -1146.923309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2217 -0.1931 3.2050 6.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4963 -112.8964 -112.3216 16.1800 -0.1942 -12.5704

JOB |

Energies

Energy Value Units
SCF Done: -1147.22645651 Eh

Energy Value Units
HF -1147.2264565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2217 -0.1931 3.2050 6.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4963 -112.8964 -112.3216 16.1799 -0.1942 -12.5704

JOB |

Energies

Energy Value Units
SCF Done: -1147.22645651 Eh

Energy Value Units
HF -1147.2264565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2217 -0.1931 3.2050 6.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4963 -112.8964 -112.3216 16.1799 -0.1942 -12.5704

JOB |

Energies

Energy Value Units
SCF Done: -1147.26713457 Eh

Energy Value Units
HF -1147.2671346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9939 -0.2330 3.1587 5.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7082 -110.7587 -110.9767 15.6568 0.0272 -12.0661

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