GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497014
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: -1147.55664510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7363 -0.7431 1.4980 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156

JOB |

Energies

Energy Value Units
SCF Done: -1147.55664510 Eh
Zero-point correction 0.393752 Eh
Thermal correction to Energy 0.429861 Eh
Thermal correction to Enthalpy 0.430805 Eh
Thermal correction to Gibbs Free Energy 0.325186 Eh
Sum of electronic and zero-point Energies -1147.162893 Eh
Sum of electronic and thermal Energies -1147.126784 Eh
Sum of electronic and thermal Enthalpies -1147.125840 Eh
Sum of electronic and thermal Free Energies -1147.231459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7363 -0.7431 1.4980 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156

JOB |

Energies

Energy Value Units
SCF Done: -1147.55664510 Eh

Energy Value Units
HF -1147.5566451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7363 -0.7431 1.4980 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156

JOB |

Energies

Energy Value Units
SCF Done: -1147.55664510 Eh

Energy Value Units
HF -1147.5566451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7363 -0.7431 1.4980 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1761 -45.5538 -80.6992 12.6861 0.2362 -7.2156

JOB |

Energies

Energy Value Units
SCF Done: -1147.59971644 Eh

Energy Value Units
HF -1147.5997164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3084 -0.6183 1.4455 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5371 -45.8735 -80.0083 12.0060 0.2523 -6.8651

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