GENERAL INFO

Title: /15H2O/15-agua/water CONF268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496774
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: -1147.23071470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3281 -6.9791 1.5901 8.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222

JOB |

Energies

Energy Value Units
SCF Done: -1147.23071470 Eh
Zero-point correction 0.372718 Eh
Thermal correction to Energy 0.409452 Eh
Thermal correction to Enthalpy 0.410396 Eh
Thermal correction to Gibbs Free Energy 0.305824 Eh
Sum of electronic and zero-point Energies -1146.857997 Eh
Sum of electronic and thermal Energies -1146.821263 Eh
Sum of electronic and thermal Enthalpies -1146.820318 Eh
Sum of electronic and thermal Free Energies -1146.924890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3281 -6.9791 1.5901 8.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222

JOB |

Energies

Energy Value Units
SCF Done: -1147.23071470 Eh

Energy Value Units
HF -1147.2307147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3281 -6.9791 1.5901 8.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222

JOB |

Energies

Energy Value Units
SCF Done: -1147.23071470 Eh

Energy Value Units
HF -1147.2307147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3281 -6.9791 1.5901 8.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8798 -104.1177 -103.0811 13.3624 -1.8543 -21.7222

JOB |

Energies

Energy Value Units
SCF Done: -1147.27087716 Eh

Energy Value Units
HF -1147.2708772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2099 -6.8156 1.5860 8.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7548 -102.7530 -101.7436 12.9655 -1.6868 -20.9189

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