GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497104
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: -1147.55991071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3481 3.6093 0.8821 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1147.55991071 Eh
Zero-point correction 0.394184 Eh
Thermal correction to Energy 0.428785 Eh
Thermal correction to Enthalpy 0.429729 Eh
Thermal correction to Gibbs Free Energy 0.329976 Eh
Sum of electronic and zero-point Energies -1147.165727 Eh
Sum of electronic and thermal Energies -1147.131126 Eh
Sum of electronic and thermal Enthalpies -1147.130182 Eh
Sum of electronic and thermal Free Energies -1147.229935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3481 3.6093 0.8821 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1147.55991071 Eh

Energy Value Units
HF -1147.5599107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3481 3.6093 0.8821 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1147.55991071 Eh

Energy Value Units
HF -1147.5599107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3481 3.6093 0.8821 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1147.60278695 Eh

Energy Value Units
HF -1147.602787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1655 3.2874 0.8099 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3792 -61.0353 -72.8977 -0.1384 10.7560 -2.4764

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