/9H2O/9Agua-BF3/acidity/water CONF137

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF137
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497783
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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:

-1 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59479764	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0003	5.0503	-0.2976	6.4496

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.7395	-109.9883	-114.5428	8.3232	18.6928	1.9588

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59479764	Eh
Zero-point correction	0.224485	Eh
Thermal correction to Energy	0.250634	Eh
Thermal correction to Enthalpy	0.251578	Eh
Thermal correction to Gibbs Free Energy	0.168515	Eh
Sum of electronic and zero-point Energies	-1012.370312	Eh
Sum of electronic and thermal Energies	-1012.344164	Eh
Sum of electronic and thermal Enthalpies	-1012.343220	Eh
Sum of electronic and thermal Free Energies	-1012.426282	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0004	5.0503	-0.2976	6.4496

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.7395	-109.9883	-114.5428	8.3232	18.6928	1.9588

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59479764	Eh

Energy	Value	Units
HF	-1012.5947976	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0003	5.0503	-0.2976	6.4496

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.7396	-109.9883	-114.5428	8.3232	18.6928	1.9588

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59479764	Eh

Energy	Value	Units
HF	-1012.5947976	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0003	5.0503	-0.2976	6.4496

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.7396	-109.9883	-114.5428	8.3232	18.6928	1.9588

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64097437	Eh

Energy	Value	Units
HF	-1012.6409744	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0484	5.0209	-0.2055	6.4530

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.7148	-108.3910	-112.8593	8.0069	17.9004	1.9188

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