/6H2O/6Agua-BF3/acidity/water CONF48

GENERAL INFO

Title:	/6H2O/6Agua-BF3/acidity/water CONF48
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498542
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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:	-783.144552976	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4516	2.2655	-2.7686	5.7109

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.9389	-85.6712	-73.0225	-9.7350	0.4197	0.1242

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.144552976	Eh
Zero-point correction	0.147923	Eh
Thermal correction to Energy	0.167081	Eh
Thermal correction to Enthalpy	0.168025	Eh
Thermal correction to Gibbs Free Energy	0.099112	Eh
Sum of electronic and zero-point Energies	-782.996630	Eh
Sum of electronic and thermal Energies	-782.977472	Eh
Sum of electronic and thermal Enthalpies	-782.976528	Eh
Sum of electronic and thermal Free Energies	-783.045441	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4516	2.2655	-2.7686	5.7109

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.9389	-85.6711	-73.0225	-9.7350	0.4197	0.1242

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.144552976	Eh

Energy	Value	Units
HF	-783.144553	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4516	2.2655	-2.7686	5.7109

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.9389	-85.6712	-73.0225	-9.7350	0.4197	0.1242

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.144552976	Eh

Energy	Value	Units
HF	-783.144553	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4516	2.2655	-2.7686	5.7109

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.9389	-85.6712	-73.0225	-9.7350	0.4197	0.1242

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.182199316	Eh

Energy	Value	Units
HF	-783.1821993	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4120	2.2681	-2.6933	5.6448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.5317	-84.7881	-72.2145	-9.1183	0.2963	0.1999

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