GENERAL INFO

Title: /15H2O/15-agua/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496782
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: -1147.22831579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 0.9859 4.3742 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406

JOB |

Energies

Energy Value Units
SCF Done: -1147.22831579 Eh
Zero-point correction 0.370885 Eh
Thermal correction to Energy 0.408614 Eh
Thermal correction to Enthalpy 0.409558 Eh
Thermal correction to Gibbs Free Energy 0.302857 Eh
Sum of electronic and zero-point Energies -1146.857431 Eh
Sum of electronic and thermal Energies -1146.819702 Eh
Sum of electronic and thermal Enthalpies -1146.818758 Eh
Sum of electronic and thermal Free Energies -1146.925459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 0.9859 4.3742 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406

JOB |

Energies

Energy Value Units
SCF Done: -1147.22831579 Eh

Energy Value Units
HF -1147.2283158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 0.9859 4.3742 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406

JOB |

Energies

Energy Value Units
SCF Done: -1147.22831579 Eh

Energy Value Units
HF -1147.2283158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 0.9859 4.3742 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406

JOB |

Energies

Energy Value Units
SCF Done: -1147.26827736 Eh

Energy Value Units
HF -1147.2682774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8637 0.9684 4.2023 4.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7771 -98.0248 -111.9804 -7.7479 -13.6309 -0.5863

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