GENERAL INFO

Title: /15H2O/15-agua/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496714
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: -1147.23186707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -0.3638 -0.2491 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1147.23186707 Eh
Zero-point correction 0.371482 Eh
Thermal correction to Energy 0.408536 Eh
Thermal correction to Enthalpy 0.409480 Eh
Thermal correction to Gibbs Free Energy 0.304421 Eh
Sum of electronic and zero-point Energies -1146.860386 Eh
Sum of electronic and thermal Energies -1146.823331 Eh
Sum of electronic and thermal Enthalpies -1146.822387 Eh
Sum of electronic and thermal Free Energies -1146.927447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -0.3638 -0.2491 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1147.23186707 Eh

Energy Value Units
HF -1147.2318671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -0.3638 -0.2491 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1147.23186707 Eh

Energy Value Units
HF -1147.2318671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -0.3638 -0.2491 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1147.27145403 Eh

Energy Value Units
HF -1147.271454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4140 -0.2949 -0.2389 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2189 -100.7799 -113.6774 2.3778 -0.1022 -2.6654

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