GENERAL INFO

Title: /15H2O/15-agua/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496828
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: -1147.23164531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5270 7.4234 1.8554 8.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -1147.23164531 Eh
Zero-point correction 0.372443 Eh
Thermal correction to Energy 0.409293 Eh
Thermal correction to Enthalpy 0.410237 Eh
Thermal correction to Gibbs Free Energy 0.305840 Eh
Sum of electronic and zero-point Energies -1146.859202 Eh
Sum of electronic and thermal Energies -1146.822352 Eh
Sum of electronic and thermal Enthalpies -1146.821408 Eh
Sum of electronic and thermal Free Energies -1146.925805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5270 7.4234 1.8554 8.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -1147.23164531 Eh

Energy Value Units
HF -1147.2316453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5270 7.4234 1.8554 8.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -1147.23164531 Eh

Energy Value Units
HF -1147.2316453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5270 7.4234 1.8554 8.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -1147.27160402 Eh

Energy Value Units
HF -1147.271604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4332 7.0966 1.8370 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6131 -110.2505 -90.2052 20.1979 0.9958 -3.1437

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