GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497703
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: -1012.99443269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -1.7205 -3.4033 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502

JOB |

Energies

Energy Value Units
SCF Done: -1012.99443269 Eh
Zero-point correction 0.242884 Eh
Thermal correction to Energy 0.267228 Eh
Thermal correction to Enthalpy 0.268173 Eh
Thermal correction to Gibbs Free Energy 0.190435 Eh
Sum of electronic and zero-point Energies -1012.751549 Eh
Sum of electronic and thermal Energies -1012.727204 Eh
Sum of electronic and thermal Enthalpies -1012.726260 Eh
Sum of electronic and thermal Free Energies -1012.803998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -1.7205 -3.4033 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502

JOB |

Energies

Energy Value Units
SCF Done: -1012.99443269 Eh

Energy Value Units
HF -1012.9944327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -1.7205 -3.4033 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502

JOB |

Energies

Energy Value Units
SCF Done: -1012.99443269 Eh

Energy Value Units
HF -1012.9944327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -1.7205 -3.4033 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502

JOB |

Energies

Energy Value Units
SCF Done: -1013.04473414 Eh

Energy Value Units
HF -1013.0447341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 -1.3366 -3.1610 3.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8166 -80.3671 -71.5240 1.0289 3.3040 -2.7353

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