GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497098
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: -1147.55856996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 2.4150 2.4426 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087

JOB |

Energies

Energy Value Units
SCF Done: -1147.55856996 Eh
Zero-point correction 0.394609 Eh
Thermal correction to Energy 0.429801 Eh
Thermal correction to Enthalpy 0.430745 Eh
Thermal correction to Gibbs Free Energy 0.328896 Eh
Sum of electronic and zero-point Energies -1147.163961 Eh
Sum of electronic and thermal Energies -1147.128769 Eh
Sum of electronic and thermal Enthalpies -1147.127825 Eh
Sum of electronic and thermal Free Energies -1147.229674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 2.4150 2.4426 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087

JOB |

Energies

Energy Value Units
SCF Done: -1147.55856996 Eh

Energy Value Units
HF -1147.55857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 2.4150 2.4426 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087

JOB |

Energies

Energy Value Units
SCF Done: -1147.55856996 Eh

Energy Value Units
HF -1147.55857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 2.4150 2.4426 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087

JOB |

Energies

Energy Value Units
SCF Done: -1147.60164837 Eh

Energy Value Units
HF -1147.6016484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5053 2.1320 2.3558 3.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7206 -49.5608 -74.2587 -13.3275 2.5538 1.3151

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