GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497681
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: -1012.99316064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -0.2486 1.7317 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306

JOB |

Energies

Energy Value Units
SCF Done: -1012.99316064 Eh
Zero-point correction 0.242391 Eh
Thermal correction to Energy 0.266883 Eh
Thermal correction to Enthalpy 0.267827 Eh
Thermal correction to Gibbs Free Energy 0.188964 Eh
Sum of electronic and zero-point Energies -1012.750769 Eh
Sum of electronic and thermal Energies -1012.726278 Eh
Sum of electronic and thermal Enthalpies -1012.725334 Eh
Sum of electronic and thermal Free Energies -1012.804196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -0.2486 1.7317 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306

JOB |

Energies

Energy Value Units
SCF Done: -1012.99316064 Eh

Energy Value Units
HF -1012.9931606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -0.2486 1.7317 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306

JOB |

Energies

Energy Value Units
SCF Done: -1012.99316064 Eh

Energy Value Units
HF -1012.9931606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -0.2486 1.7317 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6440 -84.5300 -75.9563 -9.5000 8.1496 -3.9306

JOB |

Energies

Energy Value Units
SCF Done: -1013.04337180 Eh

Energy Value Units
HF -1013.0433718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6130 0.1234 1.6424 2.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4018 -83.4490 -75.3577 -9.1126 7.6796 -3.7730

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