GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497088
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.55413002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.4829 0.2164 0.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3387 -45.6851 -76.8988 0.9752 -5.0720 5.6430

JOB |

Energies

Energy Value Units
SCF Done: -1147.55413002 Eh
Zero-point correction 0.391311 Eh
Thermal correction to Energy 0.427698 Eh
Thermal correction to Enthalpy 0.428642 Eh
Thermal correction to Gibbs Free Energy 0.323183 Eh
Sum of electronic and zero-point Energies -1147.162819 Eh
Sum of electronic and thermal Energies -1147.126432 Eh
Sum of electronic and thermal Enthalpies -1147.125488 Eh
Sum of electronic and thermal Free Energies -1147.230947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.4829 0.2164 0.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3386 -45.6850 -76.8988 0.9752 -5.0720 5.6430

JOB |

Energies

Energy Value Units
SCF Done: -1147.55413002 Eh

Energy Value Units
HF -1147.55413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.4829 0.2164 0.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3387 -45.6850 -76.8988 0.9752 -5.0720 5.6430

JOB |

Energies

Energy Value Units
SCF Done: -1147.55413002 Eh

Energy Value Units
HF -1147.55413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.4829 0.2164 0.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3387 -45.6850 -76.8988 0.9752 -5.0720 5.6430

JOB |

Energies

Energy Value Units
SCF Done: -1147.59685116 Eh

Energy Value Units
HF -1147.5968512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4885 0.4689 0.1788 0.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8206 -45.5646 -76.4733 0.8579 -5.0869 5.4057

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