GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497110
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: -1147.55700049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5482 4.9460 -3.1413 6.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797

JOB |

Energies

Energy Value Units
SCF Done: -1147.55700049 Eh
Zero-point correction 0.393338 Eh
Thermal correction to Energy 0.429934 Eh
Thermal correction to Enthalpy 0.430878 Eh
Thermal correction to Gibbs Free Energy 0.324789 Eh
Sum of electronic and zero-point Energies -1147.163663 Eh
Sum of electronic and thermal Energies -1147.127067 Eh
Sum of electronic and thermal Enthalpies -1147.126123 Eh
Sum of electronic and thermal Free Energies -1147.232211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5482 4.9460 -3.1413 6.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797

JOB |

Energies

Energy Value Units
SCF Done: -1147.55700049 Eh

Energy Value Units
HF -1147.5570005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5482 4.9460 -3.1413 6.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797

JOB |

Energies

Energy Value Units
SCF Done: -1147.55700049 Eh

Energy Value Units
HF -1147.5570005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5482 4.9460 -3.1413 6.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797

JOB |

Energies

Energy Value Units
SCF Done: -1147.59987699 Eh

Energy Value Units
HF -1147.599877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4677 4.5375 -2.9435 5.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2521 -53.4979 -73.9295 0.7755 -3.6735 8.6645

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