GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF97
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497769
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: -1012.99347464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2721 -1.8891 5.6284 5.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715

JOB |

Energies

Energy Value Units
SCF Done: -1012.99347464 Eh
Zero-point correction 0.242973 Eh
Thermal correction to Energy 0.267318 Eh
Thermal correction to Enthalpy 0.268262 Eh
Thermal correction to Gibbs Free Energy 0.190396 Eh
Sum of electronic and zero-point Energies -1012.750501 Eh
Sum of electronic and thermal Energies -1012.726157 Eh
Sum of electronic and thermal Enthalpies -1012.725212 Eh
Sum of electronic and thermal Free Energies -1012.803078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2721 -1.8891 5.6284 5.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3714

JOB |

Energies

Energy Value Units
SCF Done: -1012.99347464 Eh

Energy Value Units
HF -1012.9934746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2721 -1.8891 5.6284 5.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715

JOB |

Energies

Energy Value Units
SCF Done: -1012.99347464 Eh

Energy Value Units
HF -1012.9934746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2721 -1.8891 5.6284 5.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715

JOB |

Energies

Energy Value Units
SCF Done: -1013.04391940 Eh

Energy Value Units
HF -1013.0439194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2980 -1.4319 5.2720 5.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4713 -91.2777 -71.6745 5.9888 8.8173 -0.5982

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