GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497082
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: -1147.56162777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 0.3514 0.0497 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1147.56162777 Eh
Zero-point correction 0.394709 Eh
Thermal correction to Energy 0.429388 Eh
Thermal correction to Enthalpy 0.430332 Eh
Thermal correction to Gibbs Free Energy 0.330347 Eh
Sum of electronic and zero-point Energies -1147.166919 Eh
Sum of electronic and thermal Energies -1147.132240 Eh
Sum of electronic and thermal Enthalpies -1147.131296 Eh
Sum of electronic and thermal Free Energies -1147.231281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 0.3514 0.0497 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1147.56162777 Eh

Energy Value Units
HF -1147.5616278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 0.3514 0.0497 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1147.56162777 Eh

Energy Value Units
HF -1147.5616278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 0.3514 0.0497 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1147.60409081 Eh

Energy Value Units
HF -1147.6040908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7736 0.3081 0.0965 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3182 -48.0294 -84.9927 -2.2464 -4.3523 -0.5556

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