GENERAL INFO

Title: /15H2O/15-agua/water CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496718
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: -1147.22751559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 -4.7697 0.5371 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751559 Eh
Zero-point correction 0.371087 Eh
Thermal correction to Energy 0.408500 Eh
Thermal correction to Enthalpy 0.409444 Eh
Thermal correction to Gibbs Free Energy 0.302182 Eh
Sum of electronic and zero-point Energies -1146.856429 Eh
Sum of electronic and thermal Energies -1146.819016 Eh
Sum of electronic and thermal Enthalpies -1146.818072 Eh
Sum of electronic and thermal Free Energies -1146.925334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 -4.7697 0.5371 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751559 Eh

Energy Value Units
HF -1147.2275156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 -4.7697 0.5371 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1147.22751559 Eh

Energy Value Units
HF -1147.2275156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 -4.7697 0.5371 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0501 -123.0487 -80.3291 -10.5259 2.1999 -1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1147.26766589 Eh

Energy Value Units
HF -1147.2676659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4862 -4.6300 0.5774 4.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0746 -121.0543 -79.8241 -10.1346 2.4405 -1.1383

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