GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497094
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: -1147.55473967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0939 2.7467 -2.6469 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1533 -49.7178 -81.6610 -1.6402 -6.3011 -0.7056

JOB |

Energies

Energy Value Units
SCF Done: -1147.55473967 Eh
Zero-point correction 0.393811 Eh
Thermal correction to Energy 0.429676 Eh
Thermal correction to Enthalpy 0.430620 Eh
Thermal correction to Gibbs Free Energy 0.327157 Eh
Sum of electronic and zero-point Energies -1147.160929 Eh
Sum of electronic and thermal Energies -1147.125064 Eh
Sum of electronic and thermal Enthalpies -1147.124120 Eh
Sum of electronic and thermal Free Energies -1147.227582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0939 2.7467 -2.6469 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1533 -49.7178 -81.6610 -1.6402 -6.3012 -0.7056

JOB |

Energies

Energy Value Units
SCF Done: -1147.55473967 Eh

Energy Value Units
HF -1147.5547397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0939 2.7467 -2.6469 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1533 -49.7178 -81.6609 -1.6402 -6.3011 -0.7056

JOB |

Energies

Energy Value Units
SCF Done: -1147.55473967 Eh

Energy Value Units
HF -1147.5547397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0939 2.7467 -2.6469 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1533 -49.7178 -81.6609 -1.6402 -6.3011 -0.7056

JOB |

Energies

Energy Value Units
SCF Done: -1147.59764059 Eh

Energy Value Units
HF -1147.5976406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0919 2.5829 -2.6148 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3590 -49.8424 -80.9695 -1.4817 -6.0134 -0.6341

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