GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497090
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: -1147.56030737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 1.3180 -0.8537 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689

JOB |

Energies

Energy Value Units
SCF Done: -1147.56030737 Eh
Zero-point correction 0.394250 Eh
Thermal correction to Energy 0.429593 Eh
Thermal correction to Enthalpy 0.430538 Eh
Thermal correction to Gibbs Free Energy 0.328212 Eh
Sum of electronic and zero-point Energies -1147.166057 Eh
Sum of electronic and thermal Energies -1147.130714 Eh
Sum of electronic and thermal Enthalpies -1147.129770 Eh
Sum of electronic and thermal Free Energies -1147.232095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 1.3180 -0.8537 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689

JOB |

Energies

Energy Value Units
SCF Done: -1147.56030737 Eh

Energy Value Units
HF -1147.5603074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 1.3180 -0.8537 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689

JOB |

Energies

Energy Value Units
SCF Done: -1147.56030737 Eh

Energy Value Units
HF -1147.5603074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 1.3180 -0.8537 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689

JOB |

Energies

Energy Value Units
SCF Done: -1147.60296348 Eh

Energy Value Units
HF -1147.6029635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 1.1483 -0.8704 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7670 -59.1427 -73.8548 5.7680 12.9702 5.7962

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