GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497685
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -0.3577 1.0778 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837853 Eh
Zero-point correction 0.244147 Eh
Thermal correction to Energy 0.267628 Eh
Thermal correction to Enthalpy 0.268572 Eh
Thermal correction to Gibbs Free Energy 0.193845 Eh
Sum of electronic and zero-point Energies -1012.754231 Eh
Sum of electronic and thermal Energies -1012.730750 Eh
Sum of electronic and thermal Enthalpies -1012.729806 Eh
Sum of electronic and thermal Free Energies -1012.804534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -0.3577 1.0778 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837853 Eh

Energy Value Units
HF -1012.9983785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -0.3577 1.0778 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837853 Eh

Energy Value Units
HF -1012.9983785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -0.3577 1.0778 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487

JOB |

Energies

Energy Value Units
SCF Done: -1013.04827443 Eh

Energy Value Units
HF -1013.0482744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -0.0234 1.1109 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4846 -89.9494 -73.7719 -0.4038 5.5252 -13.4490

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