GENERAL INFO

Title: /15H2O/15-agua/water CONF802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496842
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: -1147.22360150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 2.2915 6.6093 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904

JOB |

Energies

Energy Value Units
SCF Done: -1147.22360150 Eh
Zero-point correction 0.371204 Eh
Thermal correction to Energy 0.408943 Eh
Thermal correction to Enthalpy 0.409888 Eh
Thermal correction to Gibbs Free Energy 0.301589 Eh
Sum of electronic and zero-point Energies -1146.852397 Eh
Sum of electronic and thermal Energies -1146.814658 Eh
Sum of electronic and thermal Enthalpies -1146.813714 Eh
Sum of electronic and thermal Free Energies -1146.922012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 2.2915 6.6093 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904

JOB |

Energies

Energy Value Units
SCF Done: -1147.22360150 Eh

Energy Value Units
HF -1147.2236015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 2.2915 6.6093 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904

JOB |

Energies

Energy Value Units
SCF Done: -1147.22360150 Eh

Energy Value Units
HF -1147.2236015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 2.2915 6.6093 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -77.0719 -112.8913 -12.4297 -25.8891 -7.9904

JOB |

Energies

Energy Value Units
SCF Done: -1147.26441946 Eh

Energy Value Units
HF -1147.2644195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0809 2.2053 6.3668 7.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2462 -76.5045 -111.3370 -11.9885 -24.7913 -7.5659

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