GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497767
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: -1012.99444366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 0.9454 2.2165 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh
Zero-point correction 0.242926 Eh
Thermal correction to Energy 0.267086 Eh
Thermal correction to Enthalpy 0.268030 Eh
Thermal correction to Gibbs Free Energy 0.190294 Eh
Sum of electronic and zero-point Energies -1012.751518 Eh
Sum of electronic and thermal Energies -1012.727358 Eh
Sum of electronic and thermal Enthalpies -1012.726413 Eh
Sum of electronic and thermal Free Energies -1012.804149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 0.9454 2.2165 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh

Energy Value Units
HF -1012.9944437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 0.9454 2.2165 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh

Energy Value Units
HF -1012.9944437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 0.9454 2.2165 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -1013.04428686 Eh

Energy Value Units
HF -1013.0442869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 0.5856 2.1315 2.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2604 -89.5332 -72.1203 -8.4051 1.9334 3.9016

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