GENERAL INFO

Title: /15H2O/15-agua/water CONF327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496788
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: -1147.22758015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2213 -0.0505 2.9442 7.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6905 -85.1056 -109.9329 11.6694 8.0309 11.4315

JOB |

Energies

Energy Value Units
SCF Done: -1147.22758015 Eh
Zero-point correction 0.370809 Eh
Thermal correction to Energy 0.408357 Eh
Thermal correction to Enthalpy 0.409302 Eh
Thermal correction to Gibbs Free Energy 0.301957 Eh
Sum of electronic and zero-point Energies -1146.856771 Eh
Sum of electronic and thermal Energies -1146.819223 Eh
Sum of electronic and thermal Enthalpies -1146.818279 Eh
Sum of electronic and thermal Free Energies -1146.925623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2213 -0.0505 2.9442 7.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6906 -85.1057 -109.9329 11.6694 8.0309 11.4315

JOB |

Energies

Energy Value Units
SCF Done: -1147.22758015 Eh

Energy Value Units
HF -1147.2275801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2213 -0.0505 2.9442 7.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6905 -85.1056 -109.9329 11.6694 8.0308 11.4315

JOB |

Energies

Energy Value Units
SCF Done: -1147.22758015 Eh

Energy Value Units
HF -1147.2275801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2213 -0.0505 2.9442 7.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6905 -85.1056 -109.9329 11.6694 8.0308 11.4315

JOB |

Energies

Energy Value Units
SCF Done: -1147.26748350 Eh

Energy Value Units
HF -1147.2674835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9335 0.0099 2.7951 7.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6616 -84.1442 -108.4304 11.4235 7.8770 11.0575

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