GENERAL INFO

Title: /15H2O/15-agua/water CONF241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496766
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: -1147.22727579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9921 -1.8067 0.8060 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9377 -80.5383 -120.7282 12.2855 -11.0192 -10.5028

JOB |

Energies

Energy Value Units
SCF Done: -1147.22727579 Eh
Zero-point correction 0.370380 Eh
Thermal correction to Energy 0.408217 Eh
Thermal correction to Enthalpy 0.409161 Eh
Thermal correction to Gibbs Free Energy 0.300419 Eh
Sum of electronic and zero-point Energies -1146.856896 Eh
Sum of electronic and thermal Energies -1146.819059 Eh
Sum of electronic and thermal Enthalpies -1146.818115 Eh
Sum of electronic and thermal Free Energies -1146.926857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9921 -1.8067 0.8060 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9377 -80.5382 -120.7282 12.2855 -11.0192 -10.5028

JOB |

Energies

Energy Value Units
SCF Done: -1147.22727579 Eh

Energy Value Units
HF -1147.2272758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9921 -1.8067 0.8060 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9377 -80.5383 -120.7283 12.2855 -11.0192 -10.5028

JOB |

Energies

Energy Value Units
SCF Done: -1147.22727579 Eh

Energy Value Units
HF -1147.2272758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9921 -1.8067 0.8060 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9377 -80.5383 -120.7283 12.2855 -11.0192 -10.5028

JOB |

Energies

Energy Value Units
SCF Done: -1147.26722007 Eh

Energy Value Units
HF -1147.2672201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8264 -1.7099 0.7697 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5479 -80.0485 -118.8015 11.7792 -10.7560 -10.1873

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