GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497693
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: -1012.99363720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7652 -1.6043 -1.6570 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1012.99363720 Eh
Zero-point correction 0.241856 Eh
Thermal correction to Energy 0.266502 Eh
Thermal correction to Enthalpy 0.267446 Eh
Thermal correction to Gibbs Free Energy 0.187429 Eh
Sum of electronic and zero-point Energies -1012.751781 Eh
Sum of electronic and thermal Energies -1012.727135 Eh
Sum of electronic and thermal Enthalpies -1012.726191 Eh
Sum of electronic and thermal Free Energies -1012.806208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7652 -1.6043 -1.6570 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1012.99363720 Eh

Energy Value Units
HF -1012.9936372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7652 -1.6043 -1.6570 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1012.99363720 Eh

Energy Value Units
HF -1012.9936372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7652 -1.6043 -1.6570 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3173 -84.7404 -83.9892 7.4842 8.5611 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1013.04356619 Eh

Energy Value Units
HF -1013.0435662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8623 -1.8330 -1.5647 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6285 -83.8031 -82.9419 7.1488 8.1162 3.8952

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