GENERAL INFO

Title: /15H2O/15-agua/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496728
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: -1147.23065536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -4.0508 -1.0687 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0706 -102.1935 -113.3674 2.4395 4.2235 -5.0431

JOB |

Energies

Energy Value Units
SCF Done: -1147.23065536 Eh
Zero-point correction 0.371531 Eh
Thermal correction to Energy 0.408802 Eh
Thermal correction to Enthalpy 0.409746 Eh
Thermal correction to Gibbs Free Energy 0.303485 Eh
Sum of electronic and zero-point Energies -1146.859124 Eh
Sum of electronic and thermal Energies -1146.821854 Eh
Sum of electronic and thermal Enthalpies -1146.820910 Eh
Sum of electronic and thermal Free Energies -1146.927170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -4.0508 -1.0687 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0707 -102.1935 -113.3674 2.4395 4.2235 -5.0431

JOB |

Energies

Energy Value Units
SCF Done: -1147.23065536 Eh

Energy Value Units
HF -1147.2306554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -4.0508 -1.0687 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0707 -102.1935 -113.3674 2.4395 4.2235 -5.0431

JOB |

Energies

Energy Value Units
SCF Done: -1147.23065536 Eh

Energy Value Units
HF -1147.2306554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -4.0508 -1.0687 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0707 -102.1935 -113.3674 2.4395 4.2235 -5.0431

JOB |

Energies

Energy Value Units
SCF Done: -1147.27076417 Eh

Energy Value Units
HF -1147.2707642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4155 -3.9126 -0.9864 4.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0300 -100.5767 -111.7952 2.4440 4.1404 -4.8258

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