/9H2O/9Agua-BF3/acidity/water CONF66

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF66
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497840
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:	-1012.59444556	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.6511	4.0284	-0.6185	4.3974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.0738	-117.8674	-93.1780	-0.1245	-15.7112	16.4546

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59444556	Eh
Zero-point correction	0.223345	Eh
Thermal correction to Energy	0.249896	Eh
Thermal correction to Enthalpy	0.250840	Eh
Thermal correction to Gibbs Free Energy	0.165660	Eh
Sum of electronic and zero-point Energies	-1012.371101	Eh
Sum of electronic and thermal Energies	-1012.344550	Eh
Sum of electronic and thermal Enthalpies	-1012.343606	Eh
Sum of electronic and thermal Free Energies	-1012.428786	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.6511	4.0284	-0.6185	4.3974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.0739	-117.8674	-93.1780	-0.1245	-15.7112	16.4546

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59444556	Eh

Energy	Value	Units
HF	-1012.5944456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.6511	4.0284	-0.6185	4.3974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.0738	-117.8674	-93.1780	-0.1245	-15.7112	16.4546

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59444556	Eh

Energy	Value	Units
HF	-1012.5944456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.6511	4.0284	-0.6185	4.3974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.0738	-117.8674	-93.1780	-0.1245	-15.7112	16.4546

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64010446	Eh

Energy	Value	Units
HF	-1012.6401045	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.5425	3.6546	-0.5101	3.9995

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-116.1806	-116.1922	-92.2887	-0.2093	-14.9817	16.0396

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