/9H2O/9Agua-BF3/acidity/water CONF81

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF81
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497848
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:	-1012.59273861	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3063	-2.6496	0.5845	2.7305

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.4867	-115.8651	-89.9724	9.0596	9.1496	-1.2623

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59273861	Eh
Zero-point correction	0.222990	Eh
Thermal correction to Energy	0.249716	Eh
Thermal correction to Enthalpy	0.250661	Eh
Thermal correction to Gibbs Free Energy	0.166144	Eh
Sum of electronic and zero-point Energies	-1012.369748	Eh
Sum of electronic and thermal Energies	-1012.343022	Eh
Sum of electronic and thermal Enthalpies	-1012.342078	Eh
Sum of electronic and thermal Free Energies	-1012.426595	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3063	-2.6496	0.5845	2.7305

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.4867	-115.8651	-89.9724	9.0596	9.1496	-1.2623

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59273861	Eh

Energy	Value	Units
HF	-1012.5927386	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3063	-2.6496	0.5845	2.7305

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.4867	-115.8651	-89.9724	9.0596	9.1496	-1.2623

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59273861	Eh

Energy	Value	Units
HF	-1012.5927386	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3063	-2.6496	0.5845	2.7305

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.4867	-115.8651	-89.9724	9.0596	9.1496	-1.2623

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63851251	Eh

Energy	Value	Units
HF	-1012.6385125	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3148	-2.4384	0.6594	2.5455

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.8857	-114.0276	-89.2416	8.6825	8.8603	-1.3160

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