GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497100
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: -1147.55537826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2846 -1.2226 3.0098 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4625 -60.6168 -86.2486 -6.7017 2.6923 -11.5039

JOB |

Energies

Energy Value Units
SCF Done: -1147.55537826 Eh
Zero-point correction 0.393080 Eh
Thermal correction to Energy 0.429100 Eh
Thermal correction to Enthalpy 0.430044 Eh
Thermal correction to Gibbs Free Energy 0.325534 Eh
Sum of electronic and zero-point Energies -1147.162298 Eh
Sum of electronic and thermal Energies -1147.126278 Eh
Sum of electronic and thermal Enthalpies -1147.125334 Eh
Sum of electronic and thermal Free Energies -1147.229844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2846 -1.2226 3.0098 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4625 -60.6168 -86.2486 -6.7017 2.6923 -11.5039

JOB |

Energies

Energy Value Units
SCF Done: -1147.55537826 Eh

Energy Value Units
HF -1147.5553783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2846 -1.2226 3.0098 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4625 -60.6168 -86.2486 -6.7017 2.6923 -11.5039

JOB |

Energies

Energy Value Units
SCF Done: -1147.55537826 Eh

Energy Value Units
HF -1147.5553783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2846 -1.2226 3.0098 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4625 -60.6168 -86.2486 -6.7017 2.6923 -11.5039

JOB |

Energies

Energy Value Units
SCF Done: -1147.59828921 Eh

Energy Value Units
HF -1147.5982892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1579 -1.2239 2.7877 5.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8643 -60.2311 -85.2868 -6.3565 2.5691 -10.9244

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