GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497737
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: -1012.99590902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -0.1098 -0.3699 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590902 Eh
Zero-point correction 0.242753 Eh
Thermal correction to Energy 0.267048 Eh
Thermal correction to Enthalpy 0.267992 Eh
Thermal correction to Gibbs Free Energy 0.190808 Eh
Sum of electronic and zero-point Energies -1012.753156 Eh
Sum of electronic and thermal Energies -1012.728861 Eh
Sum of electronic and thermal Enthalpies -1012.727917 Eh
Sum of electronic and thermal Free Energies -1012.805101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -0.1098 -0.3699 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590902 Eh

Energy Value Units
HF -1012.995909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -0.1098 -0.3699 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590902 Eh

Energy Value Units
HF -1012.995909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -0.1098 -0.3699 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8298 -79.5173 -83.4059 4.6521 -3.6257 -7.0109

JOB |

Energies

Energy Value Units
SCF Done: -1013.04591694 Eh

Energy Value Units
HF -1013.0459169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7301 0.1400 -0.3367 1.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9627 -78.8430 -82.4607 4.3640 -3.4402 -6.5068

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