GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497092
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: -1147.55423671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -3.1457 0.1561 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2985 -51.3585 -72.8178 6.5430 -0.9276 6.0881

JOB |

Energies

Energy Value Units
SCF Done: -1147.55423671 Eh
Zero-point correction 0.392195 Eh
Thermal correction to Energy 0.428350 Eh
Thermal correction to Enthalpy 0.429294 Eh
Thermal correction to Gibbs Free Energy 0.324773 Eh
Sum of electronic and zero-point Energies -1147.162042 Eh
Sum of electronic and thermal Energies -1147.125887 Eh
Sum of electronic and thermal Enthalpies -1147.124943 Eh
Sum of electronic and thermal Free Energies -1147.229464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -3.1457 0.1561 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2985 -51.3585 -72.8178 6.5430 -0.9276 6.0881

JOB |

Energies

Energy Value Units
SCF Done: -1147.55423671 Eh

Energy Value Units
HF -1147.5542367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -3.1457 0.1561 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2985 -51.3585 -72.8178 6.5430 -0.9276 6.0881

JOB |

Energies

Energy Value Units
SCF Done: -1147.55423671 Eh

Energy Value Units
HF -1147.5542367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -3.1457 0.1561 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2985 -51.3585 -72.8178 6.5430 -0.9276 6.0881

JOB |

Energies

Energy Value Units
SCF Done: -1147.59739693 Eh

Energy Value Units
HF -1147.5973969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7094 -2.9498 0.0662 3.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6270 -51.4339 -72.1641 6.1105 -0.9125 5.7826

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